(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride

C9H9Cl3F3NO — CID 171251594

IUPAC(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1c(Cl)ccc(Cl)c1F)C(F)(F)CO
InChIInChI=1S/C9H8Cl2F3NO.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
InChIKeyULMVYQAQOWJCOL-QRPNPIFTSA-N
MW310.53 g/mol
LogP3.18
Rot. Bonds3

About (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride

(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride (PubChem CID 171251594) has the molecular formula C9H9Cl3F3NO and a molecular weight of 310.53 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
PubChem CID171251594
Molecular FormulaC9H9Cl3F3NO
Molecular Weight310.53 g/mol
Exact Mass308.97
IUPAC Name(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1c(Cl)ccc(Cl)c1F)C(F)(F)CO
InChIInChI=1S/C9H8Cl2F3NO.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
InChIKeyULMVYQAQOWJCOL-QRPNPIFTSA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.18
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-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol
CID 131257946
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246333
(3R)-3-amino-3-(3,5-dichloro-4-pyridinyl)-2,2-difluoropropan-1-ol
CID 131518372
(3R)-3-amino-2,2-difluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 171243144
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(3R)-3-amino-3-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
CID 131491160
(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171265878
(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171249436

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride (CID 171251594) is (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride is Cl.N[C@@H](c1c(Cl)ccc(Cl)c1F)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The InChIKey is ULMVYQAQOWJCOL-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8Cl2F3NO.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-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride has a molecular weight of 310.53 g/mol, XLogP of 3.18, 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-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride is sourced from PubChem (CID 171251594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).