1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine

C15H21F3N2O — CID 65070364

IUPAC1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine
SMILESCN1CCCC(Nc2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O/c1-20-9-4-5-12(8-10-20)19-13-6-2-3-7-14(13)21-11-15(16,17)18/h2-3,6-7,12,19H,4-5,8-11H2,1H3
InChIKeyFNGRSVMIXYDSNC-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.52
Rot. Bonds4

About 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine

1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine (PubChem CID 65070364) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine
PubChem CID65070364
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine
SMILESCN1CCCC(Nc2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O/c1-20-9-4-5-12(8-10-20)19-13-6-2-3-7-14(13)21-11-15(16,17)18/h2-3,6-7,12,19H,4-5,8-11H2,1H3
InChIKeyFNGRSVMIXYDSNC-UHFFFAOYSA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-1,2-dimethyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-amine
CID 129381116
N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 64734525
N-(2-iodophenyl)-1-methylazepan-4-amine
CID 65071250
N-[2-[(dimethylamino)methyl]phenyl]-1-methylazepan-4-amine
CID 65070089
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine
CID 65070888
1-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azepan-4-amine
CID 65071434
1-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 174580283
1-cyclopentyloxy-2-(2,2,2-trifluoroethoxy)benzene
CID 75442893
1-methyl-N-(2-morpholin-4-ylphenyl)azepan-4-amine
CID 65070370
N-(dicyclopropylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 43689188
N-(2-chloro-4-fluorophenyl)-1-methylazepan-4-amine
CID 65071350
N-[2-(difluoromethoxy)phenyl]-1-methylpyrrolidin-3-amine
CID 62977442

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine?
The IUPAC name of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine (CID 65070364) is 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine.
What is the SMILES notation for 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine?
The canonical SMILES for 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine is CN1CCCC(Nc2ccccc2OCC(F)(F)F)CC1.
What is the InChIKey of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine?
The InChIKey is FNGRSVMIXYDSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-20-9-4-5-12(8-10-20)19-13-6-2-3-7-14(13)21-11-15(16,17)18/h2-3,6-7,12,19H,4-5,8-11H2,1H3.
What are the key properties of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine?
1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine has a molecular weight of 302.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine is sourced from PubChem (CID 65070364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).