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

C9H9Cl4F2NO — CID 171250631

IUPAC(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1c(Cl)ccc(Cl)c1Cl)C(F)(F)CO
InChIInChI=1S/C9H8Cl3F2NO.ClH/c10-4-1-2-5(11)7(12)6(4)8(15)9(13,14)3-16;/h1-2,8,16H,3,15H2;1H/t8-;/m0./s1
InChIKeyJIXBYIQTMHAJQJ-QRPNPIFTSA-N
MW326.99 g/mol
LogP3.70
Rot. Bonds3

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

(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (PubChem CID 171250631) has the molecular formula C9H9Cl4F2NO and a molecular weight of 326.99 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
PubChem CID171250631
Molecular FormulaC9H9Cl4F2NO
Molecular Weight326.99 g/mol
Exact Mass324.94
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1c(Cl)ccc(Cl)c1Cl)C(F)(F)CO
InChIInChI=1S/C9H8Cl3F2NO.ClH/c10-4-1-2-5(11)7(12)6(4)8(15)9(13,14)3-16;/h1-2,8,16H,3,15H2;1H/t8-;/m0./s1
InChIKeyJIXBYIQTMHAJQJ-QRPNPIFTSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.99
LogP ≤ 53.70
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
CID 131257946
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(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-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 170874474
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride
CID 171238704
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-chlorophenol;hydrochloride
CID 171241275
(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (CID 171250631) is (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is JIXBYIQTMHAJQJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8Cl3F2NO.ClH/c10-4-1-2-5(11)7(12)6(4)8(15)9(13,14)3-16;/h1-2,8,16H,3,15H2;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 326.99 g/mol, XLogP of 3.70, 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;hydrochloride is sourced from PubChem (CID 171250631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).