(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride

C13H16ClF6N — CID 171218118

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H15F6N.ClH/c1-3-7(2)11(20)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19;/h4-7,11H,3,20H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyIWUPIGVOGVVHBC-LFMNOWIXSA-N
MW335.72 g/mol
LogP5.19
Rot. Bonds3

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride (PubChem CID 171218118) has the molecular formula C13H16ClF6N and a molecular weight of 335.72 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
PubChem CID171218118
Molecular FormulaC13H16ClF6N
Molecular Weight335.72 g/mol
Exact Mass335.09
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H15F6N.ClH/c1-3-7(2)11(20)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19;/h4-7,11H,3,20H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyIWUPIGVOGVVHBC-LFMNOWIXSA-N
XLogP5.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.72
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
CID 171231162
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265
1-(2,6-dimethyl-4-pyridinyl)-2-methylbutan-1-amine
CID 107503239
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 79308013
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]propyl]hydrazine
CID 124633832
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride (CID 171218118) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The InChIKey is IWUPIGVOGVVHBC-LFMNOWIXSA-N. The full InChI is InChI=1S/C13H15F6N.ClH/c1-3-7(2)11(20)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19;/h4-7,11H,3,20H2,1-2H3;1H/t7?,11-;/m0./s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride has a molecular weight of 335.72 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).