(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol

C13H17F4NO3 — CID 104980379

IUPAC(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C13H17F4NO3/c1-2-9(7-19)18-6-8-3-4-10(20-12(14)15)5-11(8)21-13(16)17/h3-5,9,12-13,18-19H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyOLGUVMHRTWNZDP-VIFPVBQESA-N
MW311.27 g/mol
LogP2.75
Rot. Bonds9

About (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol

(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol (PubChem CID 104980379) has the molecular formula C13H17F4NO3 and a molecular weight of 311.27 g/mol. Its IUPAC name is (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol
PubChem CID104980379
Molecular FormulaC13H17F4NO3
Molecular Weight311.27 g/mol
Exact Mass311.11
IUPAC Name(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C13H17F4NO3/c1-2-9(7-19)18-6-8-3-4-10(20-12(14)15)5-11(8)21-13(16)17/h3-5,9,12-13,18-19H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyOLGUVMHRTWNZDP-VIFPVBQESA-N
XLogP2.75
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]propanamide
CID 43402355
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine
CID 114414934
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-1-cyclopropylethanamine
CID 43400195
(2R)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]butan-1-ol
CID 28723108
1-[[2,4-bis(difluoromethoxy)phenyl]methylamino]-2-methylpropan-2-ol
CID 63932490
methyl 2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]acetate
CID 43503462
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
CID 60658322
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
2-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylpentan-1-ol
CID 61247131
2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol chloride
CID 53351262
1-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724428
(2R)-2-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 40726834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol (CID 104980379) is (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol is CC[C@@H](CO)NCc1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol?
The InChIKey is OLGUVMHRTWNZDP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F4NO3/c1-2-9(7-19)18-6-8-3-4-10(20-12(14)15)5-11(8)21-13(16)17/h3-5,9,12-13,18-19H,2,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol?
(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol has a molecular weight of 311.27 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 104980379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).