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

C13H17F4NO — CID 171263245

IUPAC(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H17F4NO/c1-2-3-4-11(19)12(18)9-6-5-8(7-10(9)14)13(15,16)17/h5-7,11-12,19H,2-4,18H2,1H3/t11-,12+/m0/s1
InChIKeyNASFBZZSDZEGDF-NWDGAFQWSA-N
MW279.28 g/mol
LogP3.40
Rot. Bonds5

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

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol (PubChem CID 171263245) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
PubChem CID171263245
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H17F4NO/c1-2-3-4-11(19)12(18)9-6-5-8(7-10(9)14)13(15,16)17/h5-7,11-12,19H,2-4,18H2,1H3/t11-,12+/m0/s1
InChIKeyNASFBZZSDZEGDF-NWDGAFQWSA-N
XLogP3.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(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]-5-methylhexan-2-ol
CID 171263247
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(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,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171269885
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
CID 170267047

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol (CID 171263245) is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol is CCCC[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]hexan-2-ol?
The InChIKey is NASFBZZSDZEGDF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-2-3-4-11(19)12(18)9-6-5-8(7-10(9)14)13(15,16)17/h5-7,11-12,19H,2-4,18H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol?
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol has a molecular weight of 279.28 g/mol, XLogP of 3.40, 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]hexan-2-ol is sourced from PubChem (CID 171263245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).