(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol

C16H18F2N2O — CID 171240157

IUPAC(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol
SMILESN[C@H](c1ccc(NCc2ccccc2)cc1)C(F)(F)CO
InChIInChI=1S/C16H18F2N2O/c17-16(18,11-21)15(19)13-6-8-14(9-7-13)20-10-12-4-2-1-3-5-12/h1-9,15,20-21H,10-11,19H2/t15-/m1/s1
InChIKeyYDHFKERCLDMPAX-OAHLLOKOSA-N
MW292.33 g/mol
LogP2.93
Rot. Bonds6

About (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol

(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol (PubChem CID 171240157) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol
PubChem CID171240157
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol
SMILESN[C@H](c1ccc(NCc2ccccc2)cc1)C(F)(F)CO
InChIInChI=1S/C16H18F2N2O/c17-16(18,11-21)15(19)13-6-8-14(9-7-13)20-10-12-4-2-1-3-5-12/h1-9,15,20-21H,10-11,19H2/t15-/m1/s1
InChIKeyYDHFKERCLDMPAX-OAHLLOKOSA-N
XLogP2.93
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-[4-(benzylamino)phenyl]ethanol;hydrochloride
CID 171201573
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
(3R)-3-amino-2,2-difluoro-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 171243439
4-[(1S)-1-amino-3-fluoropropyl]-N-benzylaniline
CID 171221087
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]phenol
CID 131102833
(1R,2S)-1-amino-1-[4-(benzylamino)phenyl]propan-2-ol;hydrochloride
CID 171261462
(1S,2R)-1-amino-1-[4-(benzylamino)phenyl]propan-2-ol;hydrochloride
CID 171267147
(3R)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240277
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171238859
4-[(S)-amino(cyclopropyl)methyl]-N-benzylaniline
CID 171221091
(3S)-3-amino-3-(4-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246158

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol?
The IUPAC name of (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol (CID 171240157) is (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol?
The canonical SMILES for (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol is N[C@H](c1ccc(NCc2ccccc2)cc1)C(F)(F)CO.
What is the InChIKey of (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol?
The InChIKey is YDHFKERCLDMPAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18F2N2O/c17-16(18,11-21)15(19)13-6-8-14(9-7-13)20-10-12-4-2-1-3-5-12/h1-9,15,20-21H,10-11,19H2/t15-/m1/s1.
What are the key properties of (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol?
(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol has a molecular weight of 292.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 171240157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).