(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride

C34H49ClF8N2O9 — CID 158330106

IUPAC(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride
SMILESCC(C)C(C)(O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)F)c1.CC(C)C(C)(O)CC(=O)O.Cl.N[C@@H](COC(F)F)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H23F4NO4.C10H11F4NO2.C7H14O3.ClH/c1-10(2)17(3,24)8-14(23)22-13(9-25-15(18)19)11-5-4-6-12(7-11)26-16(20)21;11-9(12)16-5-8(15)6-2-1-3-7(4-6)17-10(13)14;1-5(2)7(3,10)4-6(8)9;/h4-7,10,13,15-16,24H,8-9H2,1-3H3,(H,22,23);1-4,8-10H,5,15H2;5,10H,4H2,1-3H3,(H,8,9);1H/t13-,17?;8-;;/m00../s1
InChIKeyWBVCTAMWOFDMEJ-WIRVAWPESA-N
MW817.21 g/mol
LogP7.30
Rot. Bonds19

About (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride

(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride (PubChem CID 158330106) has the molecular formula C34H49ClF8N2O9 and a molecular weight of 817.21 g/mol. Its IUPAC name is (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride
PubChem CID158330106
Molecular FormulaC34H49ClF8N2O9
Molecular Weight817.21 g/mol
Exact Mass816.30
IUPAC Name(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride
SMILESCC(C)C(C)(O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)F)c1.CC(C)C(C)(O)CC(=O)O.Cl.N[C@@H](COC(F)F)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H23F4NO4.C10H11F4NO2.C7H14O3.ClH/c1-10(2)17(3,24)8-14(23)22-13(9-25-15(18)19)11-5-4-6-12(7-11)26-16(20)21;11-9(12)16-5-8(15)6-2-1-3-7(4-6)17-10(13)14;1-5(2)7(3,10)4-6(8)9;/h4-7,10,13,15-16,24H,8-9H2,1-3H3,(H,22,23);1-4,8-10H,5,15H2;5,10H,4H2,1-3H3,(H,8,9);1H/t13-,17?;8-;;/m00../s1
InChIKeyWBVCTAMWOFDMEJ-WIRVAWPESA-N
XLogP7.30
TPSA169.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.21
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride with MolForge

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Related Compounds

N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 139414492
3-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119949773
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide;(3R)-3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide;(3S)-3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 160707426
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786724
(3S)-3-cyclopentyl-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786727
1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81083665
(1R)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171248398
(1S)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241676
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
N-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-[(1S,2S)-2-hydroxy-1-(trifluoromethyl)cyclopropyl]propanamide
CID 177251719

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride?
The IUPAC name of (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride (CID 158330106) is (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride.
What is the SMILES notation for (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride?
The canonical SMILES for (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride is CC(C)C(C)(O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)F)c1.CC(C)C(C)(O)CC(=O)O.Cl.N[C@@H](COC(F)F)c1cccc(OC(F)F)c1.
What is the InChIKey of (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride?
The InChIKey is WBVCTAMWOFDMEJ-WIRVAWPESA-N. The full InChI is InChI=1S/C17H23F4NO4.C10H11F4NO2.C7H14O3.ClH/c1-10(2)17(3,24)8-14(23)22-13(9-25-15(18)19)11-5-4-6-12(7-11)26-16(20)21;11-9(12)16-5-8(15)6-2-1-3-7(4-6)17-10(13)14;1-5(2)7(3,10)4-6(8)9;/h4-7,10,13,15-16,24H,8-9H2,1-3H3,(H,22,23);1-4,8-10H,5,15H2;5,10H,4H2,1-3H3,(H,8,9);1H/t13-,17?;8-;;/m00../s1.
What are the key properties of (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride?
(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride has a molecular weight of 817.21 g/mol, XLogP of 7.30, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride is sourced from PubChem (CID 158330106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).