N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine

C15H22F3N — CID 81019920

IUPACN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCC(C)CNCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N/c1-11(2)10-19-8-7-12(3)13-5-4-6-14(9-13)15(16,17)18/h4-6,9,11-12,19H,7-8,10H2,1-3H3
InChIKeyPHFHGWDTONYJBW-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.44
Rot. Bonds6

About N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine

N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 81019920) has the molecular formula C15H22F3N and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID81019920
Molecular FormulaC15H22F3N
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC NameN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCC(C)CNCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N/c1-11(2)10-19-8-7-12(3)13-5-4-6-14(9-13)15(16,17)18/h4-6,9,11-12,19H,7-8,10H2,1-3H3
InChIKeyPHFHGWDTONYJBW-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.44
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

3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81019471
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
N-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-amine
CID 64718532
N-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65384986
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 64665232
3-(3,5-difluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 81015226
N-ethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81015140

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine (CID 81019920) is N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine is CC(C)CNCCC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is PHFHGWDTONYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N/c1-11(2)10-19-8-7-12(3)13-5-4-6-14(9-13)15(16,17)18/h4-6,9,11-12,19H,7-8,10H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine?
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 273.34 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 81019920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).