(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride

C14H17ClF7NO — CID 171271721

IUPAC(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H16F7NO.ClH/c1-3-6(2)12(23)11(22)10-8(14(19,20)21)4-7(5-9(10)15)13(16,17)18;/h4-6,11-12,23H,3,22H2,1-2H3;1H/t6?,11-,12+;/m0./s1
InChIKeyAYHJUNIEADHZJQ-ZPSGVWKASA-N
MW383.74 g/mol
LogP4.69
Rot. Bonds4

About (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride (PubChem CID 171271721) has the molecular formula C14H17ClF7NO and a molecular weight of 383.74 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
PubChem CID171271721
Molecular FormulaC14H17ClF7NO
Molecular Weight383.74 g/mol
Exact Mass383.09
IUPAC Name(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H16F7NO.ClH/c1-3-6(2)12(23)11(22)10-8(14(19,20)21)4-7(5-9(10)15)13(16,17)18;/h4-6,11-12,23H,3,22H2,1-2H3;1H/t6?,11-,12+;/m0./s1
InChIKeyAYHJUNIEADHZJQ-ZPSGVWKASA-N
XLogP4.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride with MolForge

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Related Compounds

(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride (CID 171271721) is (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The InChIKey is AYHJUNIEADHZJQ-ZPSGVWKASA-N. The full InChI is InChI=1S/C14H16F7NO.ClH/c1-3-6(2)12(23)11(22)10-8(14(19,20)21)4-7(5-9(10)15)13(16,17)18;/h4-6,11-12,23H,3,22H2,1-2H3;1H/t6?,11-,12+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride has a molecular weight of 383.74 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171271721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).