(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol

C10H7ClF7NO — CID 171269606

IUPAC(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C(F)(F)F
InChIInChI=1S/C10H7ClF7NO/c11-4-2-1-3(9(13,14)15)5(6(4)12)7(19)8(20)10(16,17)18/h1-2,7-8,20H,19H2/t7-,8-/m0/s1
InChIKeyNGQCQEYPHYIJBU-YUMQZZPRSA-N
MW325.61 g/mol
LogP3.42
Rot. Bonds2

About (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol

(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 171269606) has the molecular formula C10H7ClF7NO and a molecular weight of 325.61 g/mol. Its IUPAC name is (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID171269606
Molecular FormulaC10H7ClF7NO
Molecular Weight325.61 g/mol
Exact Mass325.01
IUPAC Name(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C(F)(F)F
InChIInChI=1S/C10H7ClF7NO/c11-4-2-1-3(9(13,14)15)5(6(4)12)7(19)8(20)10(16,17)18/h1-2,7-8,20H,19H2/t7-,8-/m0/s1
InChIKeyNGQCQEYPHYIJBU-YUMQZZPRSA-N
XLogP3.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171265878
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-2-ol
CID 171269053
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171263961

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol (CID 171269606) is (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol is N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NGQCQEYPHYIJBU-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H7ClF7NO/c11-4-2-1-3(9(13,14)15)5(6(4)12)7(19)8(20)10(16,17)18/h1-2,7-8,20H,19H2/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol?
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 325.61 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171269606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).