4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline

C15H21F3N2 — CID 65283576

IUPAC4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
SMILESCC1(C)CCCN(c2ccc(N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H21F3N2/c1-14(2)6-3-8-20(9-7-14)11-4-5-13(19)12(10-11)15(16,17)18/h4-5,10H,3,6-9,19H2,1-2H3
InChIKeyMPGUZDKCRKDFJE-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.30
Rot. Bonds1

About 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline

4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline (PubChem CID 65283576) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
PubChem CID65283576
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
SMILESCC1(C)CCCN(c2ccc(N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H21F3N2/c1-14(2)6-3-8-20(9-7-14)11-4-5-13(19)12(10-11)15(16,17)18/h4-5,10H,3,6-9,19H2,1-2H3
InChIKeyMPGUZDKCRKDFJE-UHFFFAOYSA-N
XLogP4.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline (CID 65283576) is 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline is CC1(C)CCCN(c2ccc(N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline?
The InChIKey is MPGUZDKCRKDFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-14(2)6-3-8-20(9-7-14)11-4-5-13(19)12(10-11)15(16,17)18/h4-5,10H,3,6-9,19H2,1-2H3.
What are the key properties of 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline?
4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline has a molecular weight of 286.34 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65283576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).