(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride

C12H18ClF2NO — CID 171206124

IUPAC(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@@H](N)c1cccc(OC(F)F)c1.Cl
InChIInChI=1S/C12H17F2NO.ClH/c1-8(2)6-11(15)9-4-3-5-10(7-9)16-12(13)14;/h3-5,7-8,11-12H,6,15H2,1-2H3;1H/t11-;/m1./s1
InChIKeyRETHUWZHXYKOOI-RFVHGSKJSA-N
MW265.73 g/mol
LogP3.76
Rot. Bonds5

About (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride

(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 171206124) has the molecular formula C12H18ClF2NO and a molecular weight of 265.73 g/mol. Its IUPAC name is (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID171206124
Molecular FormulaC12H18ClF2NO
Molecular Weight265.73 g/mol
Exact Mass265.10
IUPAC Name(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@@H](N)c1cccc(OC(F)F)c1.Cl
InChIInChI=1S/C12H17F2NO.ClH/c1-8(2)6-11(15)9-4-3-5-10(7-9)16-12(13)14;/h3-5,7-8,11-12H,6,15H2,1-2H3;1H/t11-;/m1./s1
InChIKeyRETHUWZHXYKOOI-RFVHGSKJSA-N
XLogP3.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
CID 171220068
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
(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
(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171225688
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride (CID 171206124) is (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@@H](N)c1cccc(OC(F)F)c1.Cl.
What is the InChIKey of (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is RETHUWZHXYKOOI-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17F2NO.ClH/c1-8(2)6-11(15)9-4-3-5-10(7-9)16-12(13)14;/h3-5,7-8,11-12H,6,15H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 265.73 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171206124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).