(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride

C13H18Cl2F3N — CID 171229213

IUPAC(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cc(C(F)(F)F)ccc1Cl.Cl
InChIInChI=1S/C13H17ClF3N.ClH/c1-8(2)3-6-12(18)10-7-9(13(15,16)17)4-5-11(10)14;/h4-5,7-8,12H,3,6,18H2,1-2H3;1H/t12-;/m0./s1
InChIKeyFSQMIMBUJJWJRO-YDALLXLXSA-N
MW316.19 g/mol
LogP5.22
Rot. Bonds4

About (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride

(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride (PubChem CID 171229213) has the molecular formula C13H18Cl2F3N and a molecular weight of 316.19 g/mol. Its IUPAC name is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
PubChem CID171229213
Molecular FormulaC13H18Cl2F3N
Molecular Weight316.19 g/mol
Exact Mass315.08
IUPAC Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cc(C(F)(F)F)ccc1Cl.Cl
InChIInChI=1S/C13H17ClF3N.ClH/c1-8(2)3-6-12(18)10-7-9(13(15,16)17)4-5-11(10)14;/h4-5,7-8,12H,3,6,18H2,1-2H3;1H/t12-;/m0./s1
InChIKeyFSQMIMBUJJWJRO-YDALLXLXSA-N
XLogP5.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.19
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171229194
(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229157
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
(1R)-1-(2-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171204639
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
CID 171313176
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
(1S,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131404288
3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 170875799
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
CID 171227133

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride (CID 171229213) is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1cc(C(F)(F)F)ccc1Cl.Cl.
What is the InChIKey of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The InChIKey is FSQMIMBUJJWJRO-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17ClF3N.ClH/c1-8(2)3-6-12(18)10-7-9(13(15,16)17)4-5-11(10)14;/h4-5,7-8,12H,3,6,18H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride has a molecular weight of 316.19 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171229213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).