[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine

C14H19F3N2 — CID 57463227

IUPAC[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2/c15-14(16,17)12-9-11(10-18)5-6-13(12)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2
InChIKeyANQMEQWYCOLNHP-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.54
Rot. Bonds2

About [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine

[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 57463227) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine
PubChem CID57463227
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2/c15-14(16,17)12-9-11(10-18)5-6-13(12)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2
InChIKeyANQMEQWYCOLNHP-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine (CID 57463227) is [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine is NCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is ANQMEQWYCOLNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c15-14(16,17)12-9-11(10-18)5-6-13(12)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2.
What are the key properties of [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine?
[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 272.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 57463227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).