N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide

C15H19F3N2O — CID 64562207

IUPACN-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCCCCN1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-6-4-5-11(9-12)10-20-14(21)13-7-2-1-3-8-19-13/h4-6,9,13,19H,1-3,7-8,10H2,(H,20,21)
InChIKeyCZUKMIXKNGHDQX-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.85
Rot. Bonds3

About N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide

N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide (PubChem CID 64562207) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
PubChem CID64562207
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC NameN-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCCCCN1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-6-4-5-11(9-12)10-20-14(21)13-7-2-1-3-8-19-13/h4-6,9,13,19H,1-3,7-8,10H2,(H,20,21)
InChIKeyCZUKMIXKNGHDQX-UHFFFAOYSA-N
XLogP2.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119679731
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]piperidine-2-carboxamide;hydrochloride
CID 119316485
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
N-[(3-sulfamoylphenyl)methyl]azepane-2-carboxamide
CID 64562054
N-[(3-carbamoylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119287429
(2S)-N-[(3-carbamoylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119719925
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
CID 64568354
N-[(3-ethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119284494

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
The IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide (CID 64562207) is N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide.
What is the SMILES notation for N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
The canonical SMILES for N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CCCCCN1.
What is the InChIKey of N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
The InChIKey is CZUKMIXKNGHDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c16-15(17,18)12-6-4-5-11(9-12)10-20-14(21)13-7-2-1-3-8-19-13/h4-6,9,13,19H,1-3,7-8,10H2,(H,20,21).
What are the key properties of N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide is sourced from PubChem (CID 64562207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).