(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol

C14H19F4NO — CID 171263247

IUPAC(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H19F4NO/c1-8(2)3-6-12(20)13(19)10-5-4-9(7-11(10)15)14(16,17)18/h4-5,7-8,12-13,20H,3,6,19H2,1-2H3/t12-,13+/m0/s1
InChIKeyCBYAANLEQVLJAU-QWHCGFSZSA-N
MW293.30 g/mol
LogP3.64
Rot. Bonds5

About (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol (PubChem CID 171263247) has the molecular formula C14H19F4NO and a molecular weight of 293.30 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
PubChem CID171263247
Molecular FormulaC14H19F4NO
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H19F4NO/c1-8(2)3-6-12(20)13(19)10-5-4-9(7-11(10)15)14(16,17)18/h4-5,7-8,12-13,20H,3,6,19H2,1-2H3/t12-,13+/m0/s1
InChIKeyCBYAANLEQVLJAU-QWHCGFSZSA-N
XLogP3.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171269885
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol (CID 171263247) is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The InChIKey is CBYAANLEQVLJAU-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19F4NO/c1-8(2)3-6-12(20)13(19)10-5-4-9(7-11(10)15)14(16,17)18/h4-5,7-8,12-13,20H,3,6,19H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol has a molecular weight of 293.30 g/mol, XLogP of 3.64, 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-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol is sourced from PubChem (CID 171263247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).