N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine

C14H18F3NO — CID 65081917

IUPACN-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
SMILESCc1ccc(NC2CCCOCC2)cc1C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-10-4-5-12(9-13(10)14(15,16)17)18-11-3-2-7-19-8-6-11/h4-5,9,11,18H,2-3,6-8H2,1H3
InChIKeyKVMAJPASMORYCM-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.99
Rot. Bonds2

About N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine

N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine (PubChem CID 65081917) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
PubChem CID65081917
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC NameN-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
SMILESCc1ccc(NC2CCCOCC2)cc1C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-10-4-5-12(9-13(10)14(15,16)17)18-11-3-2-7-19-8-6-11/h4-5,9,11,18H,2-3,6-8H2,1H3
InChIKeyKVMAJPASMORYCM-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
CID 65077103
4-methyl-N-(3-methylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455931
N-(4-ethylcyclohexyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455763
N-(3,5-dimethylphenyl)oxepan-4-amine
CID 65076882
4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63360015
N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
CID 103582092
4-methyl-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455741
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
N-(4-ethoxy-3-fluorophenyl)oxepan-4-amine
CID 115919016
2-methyl-N-(oxepan-4-yl)-3H-benzimidazol-5-amine
CID 65082102

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine?
The IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine (CID 65081917) is N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine.
What is the SMILES notation for N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine?
The canonical SMILES for N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine is Cc1ccc(NC2CCCOCC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine?
The InChIKey is KVMAJPASMORYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-10-4-5-12(9-13(10)14(15,16)17)18-11-3-2-7-19-8-6-11/h4-5,9,11,18H,2-3,6-8H2,1H3.
What are the key properties of N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine?
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine has a molecular weight of 273.30 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine is sourced from PubChem (CID 65081917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).