(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol

C11H12ClF4NO — CID 171228882

IUPAC(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@@H](CCCO)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C11H12ClF4NO/c12-7-4-3-6(11(14,15)16)9(10(7)13)8(17)2-1-5-18/h3-4,8,18H,1-2,5,17H2/t8-/m0/s1
InChIKeyBLDYZOZPTGZWAD-QMMMGPOBSA-N
MW285.67 g/mol
LogP3.27
Rot. Bonds4

About (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol

(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 171228882) has the molecular formula C11H12ClF4NO and a molecular weight of 285.67 g/mol. Its IUPAC name is (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID171228882
Molecular FormulaC11H12ClF4NO
Molecular Weight285.67 g/mol
Exact Mass285.05
IUPAC Name(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@@H](CCCO)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C11H12ClF4NO/c12-7-4-3-6(11(14,15)16)9(10(7)13)8(17)2-1-5-18/h3-4,8,18H,1-2,5,17H2/t8-/m0/s1
InChIKeyBLDYZOZPTGZWAD-QMMMGPOBSA-N
XLogP3.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(4R)-4-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171209513
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(4R)-4-amino-4-(2-chloro-6-fluorophenyl)butan-1-ol;hydrochloride
CID 171200181
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol (CID 171228882) is (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol is N[C@@H](CCCO)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is BLDYZOZPTGZWAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12ClF4NO/c12-7-4-3-6(11(14,15)16)9(10(7)13)8(17)2-1-5-18/h3-4,8,18H,1-2,5,17H2/t8-/m0/s1.
What are the key properties of (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol?
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 285.67 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 171228882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).