(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride

C12H16ClF4N — CID 171211425

IUPAC(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@@H](N)c1cccc(F)c1C(F)(F)F.Cl
InChIInChI=1S/C12H15F4N.ClH/c1-7(2)6-10(17)8-4-3-5-9(13)11(8)12(14,15)16;/h3-5,7,10H,6,17H2,1-2H3;1H/t10-;/m1./s1
InChIKeyMWBAAHOVZCZYEN-HNCPQSOCSA-N
MW285.71 g/mol
LogP4.31
Rot. Bonds3

About (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride

(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 171211425) has the molecular formula C12H16ClF4N and a molecular weight of 285.71 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID171211425
Molecular FormulaC12H16ClF4N
Molecular Weight285.71 g/mol
Exact Mass285.09
IUPAC Name(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@@H](N)c1cccc(F)c1C(F)(F)F.Cl
InChIInChI=1S/C12H15F4N.ClH/c1-7(2)6-10(17)8-4-3-5-9(13)11(8)12(14,15)16;/h3-5,7,10H,6,17H2,1-2H3;1H/t10-;/m1./s1
InChIKeyMWBAAHOVZCZYEN-HNCPQSOCSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171211419
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
CID 131303986
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171231048
(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171211426
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171231044
(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
(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutan-1-amine
CID 130869354
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
CID 171220532
(1S)-1-(2-fluoro-3-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171222925

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride (CID 171211425) is (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@@H](N)c1cccc(F)c1C(F)(F)F.Cl.
What is the InChIKey of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is MWBAAHOVZCZYEN-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15F4N.ClH/c1-7(2)6-10(17)8-4-3-5-9(13)11(8)12(14,15)16;/h3-5,7,10H,6,17H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride?
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 285.71 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171211425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).