(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

C12H13ClF7NO — CID 171235804

IUPAC(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H12F7NO.ClH/c13-8-5-6(11(14,15)16)4-7(12(17,18)19)10(8)9(20)2-1-3-21;/h4-5,9,21H,1-3,20H2;1H/t9-;/m0./s1
InChIKeyXQRVTHHCSGZSNS-FVGYRXGTSA-N
MW355.68 g/mol
LogP4.06
Rot. Bonds4

About (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (PubChem CID 171235804) has the molecular formula C12H13ClF7NO and a molecular weight of 355.68 g/mol. Its IUPAC name is (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
PubChem CID171235804
Molecular FormulaC12H13ClF7NO
Molecular Weight355.68 g/mol
Exact Mass355.06
IUPAC Name(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H12F7NO.ClH/c13-8-5-6(11(14,15)16)4-7(12(17,18)19)10(8)9(20)2-1-3-21;/h4-5,9,21H,1-3,20H2;1H/t9-;/m0./s1
InChIKeyXQRVTHHCSGZSNS-FVGYRXGTSA-N
XLogP4.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.68
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
(4R)-4-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171209513
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 171235756
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (CID 171235804) is (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is Cl.N[C@@H](CCCO)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The InChIKey is XQRVTHHCSGZSNS-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H12F7NO.ClH/c13-8-5-6(11(14,15)16)4-7(12(17,18)19)10(8)9(20)2-1-3-21;/h4-5,9,21H,1-3,20H2;1H/t9-;/m0./s1.
What are the key properties of (4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride has a molecular weight of 355.68 g/mol, XLogP of 4.06, 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-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 171235804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).