4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline

C16H23F3N2 — CID 81117404

IUPAC4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCCN(Cc1ccc(N)cc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H23F3N2/c1-2-21(14-6-4-3-5-7-14)11-12-8-9-13(20)10-15(12)16(17,18)19/h8-10,14H,2-7,11,20H2,1H3
InChIKeyBZZKDQMHRGPGSD-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.44
Rot. Bonds4

About 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline

4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117404) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117404
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCCN(Cc1ccc(N)cc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H23F3N2/c1-2-21(14-6-4-3-5-7-14)11-12-8-9-13(20)10-15(12)16(17,18)19/h8-10,14H,2-7,11,20H2,1H3
InChIKeyBZZKDQMHRGPGSD-UHFFFAOYSA-N
XLogP4.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.44
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-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline (CID 81117404) is 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline is CCN(Cc1ccc(N)cc1C(F)(F)F)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is BZZKDQMHRGPGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-2-21(14-6-4-3-5-7-14)11-12-8-9-13(20)10-15(12)16(17,18)19/h8-10,14H,2-7,11,20H2,1H3.
What are the key properties of 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline?
4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 300.37 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).