N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride

C16H17ClF3N — CID 69042120

IUPACN-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CCCNc2ccccc2)cc1
InChIInChI=1S/C16H16F3N.ClH/c17-16(18,19)14-10-8-13(9-11-14)5-4-12-20-15-6-2-1-3-7-15;/h1-3,6-11,20H,4-5,12H2;1H
InChIKeyYZTVPKWFGVJVRG-UHFFFAOYSA-N
MW315.77 g/mol
LogP5.17
Rot. Bonds5

About N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride

N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride (PubChem CID 69042120) has the molecular formula C16H17ClF3N and a molecular weight of 315.77 g/mol. Its IUPAC name is N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride
PubChem CID69042120
Molecular FormulaC16H17ClF3N
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC NameN-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CCCNc2ccccc2)cc1
InChIInChI=1S/C16H16F3N.ClH/c17-16(18,19)14-10-8-13(9-11-14)5-4-12-20-15-6-2-1-3-7-15;/h1-3,6-11,20H,4-5,12H2;1H
InChIKeyYZTVPKWFGVJVRG-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771
N-[3-(4-fluorophenyl)propyl]aniline
CID 91405958
N-[3-(4-propylphenyl)propyl]aniline
CID 90752574
4-tert-butyl-N-(4-phenylbutyl)aniline
CID 114333099
2-fluoro-N-(3-phenylpropyl)-5-(trifluoromethyl)aniline
CID 63462918
N-(3-phenylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60631694
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
4-N-(3-phenylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899309
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022
1-(1,1-difluoro-5-phenylpentyl)-4-(trifluoromethyl)benzene
CID 132538452
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride?
The IUPAC name of N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride (CID 69042120) is N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride.
What is the SMILES notation for N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride?
The canonical SMILES for N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride is Cl.FC(F)(F)c1ccc(CCCNc2ccccc2)cc1.
What is the InChIKey of N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride?
The InChIKey is YZTVPKWFGVJVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N.ClH/c17-16(18,19)14-10-8-13(9-11-14)5-4-12-20-15-6-2-1-3-7-15;/h1-3,6-11,20H,4-5,12H2;1H.
What are the key properties of N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride?
N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride has a molecular weight of 315.77 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride is sourced from PubChem (CID 69042120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).