(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride

C13H18ClF4N — CID 171222184

IUPAC(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F4N.ClH/c1-8(2)3-6-12(18)9-4-5-11(14)10(7-9)13(15,16)17;/h4-5,7-8,12H,3,6,18H2,1-2H3;1H/t12-;/m0./s1
InChIKeyCOMLKSRALRZSCP-YDALLXLXSA-N
MW299.74 g/mol
LogP4.70
Rot. Bonds4

About (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride

(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride (PubChem CID 171222184) has the molecular formula C13H18ClF4N and a molecular weight of 299.74 g/mol. Its IUPAC name is (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
PubChem CID171222184
Molecular FormulaC13H18ClF4N
Molecular Weight299.74 g/mol
Exact Mass299.11
IUPAC Name(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F4N.ClH/c1-8(2)3-6-12(18)9-4-5-11(14)10(7-9)13(15,16)17;/h4-5,7-8,12H,3,6,18H2,1-2H3;1H/t12-;/m0./s1
InChIKeyCOMLKSRALRZSCP-YDALLXLXSA-N
XLogP4.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171222157
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 139022832
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171222160
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride (CID 171222184) is (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The InChIKey is COMLKSRALRZSCP-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F4N.ClH/c1-8(2)3-6-12(18)9-4-5-11(14)10(7-9)13(15,16)17;/h4-5,7-8,12H,3,6,18H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride has a molecular weight of 299.74 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171222184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).