2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine

C17H26F3N — CID 102757971

IUPAC2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1C)C(C)(C)CC
InChIInChI=1S/C17H26F3N/c1-6-10-21-15(16(4,5)7-2)14-9-8-13(11-12(14)3)17(18,19)20/h8-9,11,15,21H,6-7,10H2,1-5H3
InChIKeyFYVGHHJZJHLAQE-UHFFFAOYSA-N
MW301.40 g/mol
LogP5.49
Rot. Bonds6

About 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine

2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine (PubChem CID 102757971) has the molecular formula C17H26F3N and a molecular weight of 301.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
PubChem CID102757971
Molecular FormulaC17H26F3N
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC Name2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1C)C(C)(C)CC
InChIInChI=1S/C17H26F3N/c1-6-10-21-15(16(4,5)7-2)14-9-8-13(11-12(14)3)17(18,19)20/h8-9,11,15,21H,6-7,10H2,1-5H3
InChIKeyFYVGHHJZJHLAQE-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methoxy-2-methylphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503187
3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
CID 102753611
1-(2,4-dichlorophenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63501913
2-cyclopropyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 102758696
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
CID 102754281
1-(4-fluoro-2-methylphenyl)-2-N,2-N,2-trimethyl-1-N-propylbutane-1,2-diamine
CID 79063546
1-(2,4-dimethoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679747
2,2-dimethyl-1-(4-methylphenyl)-N-propylbutan-1-amine
CID 63504197
1-(2,4-dimethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 62679741
3,3-dimethyl-N-propyl-1-[3-(trifluoromethyl)phenyl]pentan-2-amine
CID 115831156
1-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679941
N-ethyl-2-methyl-5-(trifluoromethyl)aniline
CID 66480929

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
The IUPAC name of 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine (CID 102757971) is 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine.
What is the SMILES notation for 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
The canonical SMILES for 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine is CCCNC(c1ccc(C(F)(F)F)cc1C)C(C)(C)CC.
What is the InChIKey of 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
The InChIKey is FYVGHHJZJHLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N/c1-6-10-21-15(16(4,5)7-2)14-9-8-13(11-12(14)3)17(18,19)20/h8-9,11,15,21H,6-7,10H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine has a molecular weight of 301.40 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine is sourced from PubChem (CID 102757971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).