N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline

C18H26F3N — CID 53404785

IUPACN-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
SMILESCC(C)c1ccc(NCC2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H26F3N/c1-13(2)15-9-10-17(16(11-15)18(19,20)21)22-12-14-7-5-3-4-6-8-14/h9-11,13-14,22H,3-8,12H2,1-2H3
InChIKeyJXENAECBHABSMR-UHFFFAOYSA-N
MW313.41 g/mol
LogP6.21
Rot. Bonds4

About N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline

N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline (PubChem CID 53404785) has the molecular formula C18H26F3N and a molecular weight of 313.41 g/mol. Its IUPAC name is N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
PubChem CID53404785
Molecular FormulaC18H26F3N
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC NameN-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
SMILESCC(C)c1ccc(NCC2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H26F3N/c1-13(2)15-9-10-17(16(11-15)18(19,20)21)22-12-14-7-5-3-4-6-8-14/h9-11,13-14,22H,3-8,12H2,1-2H3
InChIKeyJXENAECBHABSMR-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.41
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(cyclohexylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404787
N-(2-methylpropyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53403796
4-(1-fluoroethyl)-N-(piperidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 115053481
4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 115053274
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43215868
4-chloro-N-(cyclohexylmethyl)-3-(trifluoromethyl)aniline
CID 43082566
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 65483818
1-cyclopropyl-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 168958846
4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)aniline
CID 115053478
1-N-(cyclohexylmethyl)-4-fluorobenzene-1,2-diamine
CID 43371532
2-methyl-N-(piperidin-4-ylmethyl)-5-propan-2-ylaniline
CID 115209825
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782

Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline?
The IUPAC name of N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline (CID 53404785) is N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline is CC(C)c1ccc(NCC2CCCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline?
The InChIKey is JXENAECBHABSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N/c1-13(2)15-9-10-17(16(11-15)18(19,20)21)22-12-14-7-5-3-4-6-8-14/h9-11,13-14,22H,3-8,12H2,1-2H3.
What are the key properties of N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline?
N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline has a molecular weight of 313.41 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 53404785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).