(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol

C9H9ClF3NO — CID 131260028

IUPAC(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
SMILESN[C@@H](c1ccc(F)cc1Cl)C(F)(F)CO
InChIInChI=1S/C9H9ClF3NO/c10-7-3-5(11)1-2-6(7)8(14)9(12,13)4-15/h1-3,8,15H,4,14H2/t8-/m0/s1
InChIKeyWJRDPWZEGBMVRW-QMMMGPOBSA-N
MW239.62 g/mol
LogP2.11
Rot. Bonds3

About (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol

(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol (PubChem CID 131260028) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
PubChem CID131260028
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
SMILESN[C@@H](c1ccc(F)cc1Cl)C(F)(F)CO
InChIInChI=1S/C9H9ClF3NO/c10-7-3-5(11)1-2-6(7)8(14)9(12,13)4-15/h1-3,8,15H,4,14H2/t8-/m0/s1
InChIKeyWJRDPWZEGBMVRW-QMMMGPOBSA-N
XLogP2.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
(1S)-1-(2-chloro-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311611
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
1-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103693361
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
CID 131611321
(3R)-3-amino-2,2-difluoro-3-(3-fluorophenyl)propan-1-ol
CID 130642630

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol (CID 131260028) is (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol is N[C@@H](c1ccc(F)cc1Cl)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol?
The InChIKey is WJRDPWZEGBMVRW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c10-7-3-5(11)1-2-6(7)8(14)9(12,13)4-15/h1-3,8,15H,4,14H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol?
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol has a molecular weight of 239.62 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 131260028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).