(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol

C9H8Cl3F2NO — CID 131257946

IUPAC(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol
SMILESN[C@@H](c1c(Cl)ccc(Cl)c1Cl)C(F)(F)CO
InChIInChI=1S/C9H8Cl3F2NO/c10-4-1-2-5(11)7(12)6(4)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m0/s1
InChIKeyMBSAADZMUOHSFF-QMMMGPOBSA-N
MW290.52 g/mol
LogP3.27
Rot. Bonds3

About (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol

(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol (PubChem CID 131257946) has the molecular formula C9H8Cl3F2NO and a molecular weight of 290.52 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol
PubChem CID131257946
Molecular FormulaC9H8Cl3F2NO
Molecular Weight290.52 g/mol
Exact Mass288.96
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol
SMILESN[C@@H](c1c(Cl)ccc(Cl)c1Cl)C(F)(F)CO
InChIInChI=1S/C9H8Cl3F2NO/c10-4-1-2-5(11)7(12)6(4)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m0/s1
InChIKeyMBSAADZMUOHSFF-QMMMGPOBSA-N
XLogP3.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171250631
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246333
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
CID 131491160
(3R)-3-amino-3-(3,5-dichloro-4-pyridinyl)-2,2-difluoropropan-1-ol
CID 131518372
(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185
(3R)-3-amino-3-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
(3R)-3-amino-2,2-difluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 171243144
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
CID 131260028
1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol
CID 171250512

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol (CID 131257946) is (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol is N[C@@H](c1c(Cl)ccc(Cl)c1Cl)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol?
The InChIKey is MBSAADZMUOHSFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8Cl3F2NO/c10-4-1-2-5(11)7(12)6(4)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol?
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol has a molecular weight of 290.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol is sourced from PubChem (CID 131257946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).