(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol

C14H18ClF4NO — CID 171263939

IUPAC(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C14H18ClF4NO/c1-7(2)3-6-10(21)13(20)11-8(14(17,18)19)4-5-9(15)12(11)16/h4-5,7,10,13,21H,3,6,20H2,1-2H3/t10-,13-/m0/s1
InChIKeyQOBOPKNWCXKYQW-GWCFXTLKSA-N
MW327.75 g/mol
LogP4.29
Rot. Bonds5

About (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol

(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol (PubChem CID 171263939) has the molecular formula C14H18ClF4NO and a molecular weight of 327.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
PubChem CID171263939
Molecular FormulaC14H18ClF4NO
Molecular Weight327.75 g/mol
Exact Mass327.10
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C14H18ClF4NO/c1-7(2)3-6-10(21)13(20)11-8(14(17,18)19)4-5-9(15)12(11)16/h4-5,7,10,13,21H,3,6,20H2,1-2H3/t10-,13-/m0/s1
InChIKeyQOBOPKNWCXKYQW-GWCFXTLKSA-N
XLogP4.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171269558
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171263388
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol (CID 171263939) is (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The InChIKey is QOBOPKNWCXKYQW-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18ClF4NO/c1-7(2)3-6-10(21)13(20)11-8(14(17,18)19)4-5-9(15)12(11)16/h4-5,7,10,13,21H,3,6,20H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol has a molecular weight of 327.75 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol is sourced from PubChem (CID 171263939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).