4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline

C16H22F3NO — CID 81117330

IUPAC4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
SMILESCCC1CCCCC1OCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-2-11-5-3-4-6-15(11)21-10-12-7-8-13(20)9-14(12)16(17,18)19/h7-9,11,15H,2-6,10,20H2,1H3
InChIKeyCNOVSPQWMHPFJW-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.77
Rot. Bonds4

About 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline

4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline (PubChem CID 81117330) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
PubChem CID81117330
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
SMILESCCC1CCCCC1OCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-2-11-5-3-4-6-15(11)21-10-12-7-8-13(20)9-14(12)16(17,18)19/h7-9,11,15H,2-6,10,20H2,1H3
InChIKeyCNOVSPQWMHPFJW-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.77
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-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline (CID 81117330) is 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline is CCC1CCCCC1OCc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
The InChIKey is CNOVSPQWMHPFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-2-11-5-3-4-6-15(11)21-10-12-7-8-13(20)9-14(12)16(17,18)19/h7-9,11,15H,2-6,10,20H2,1H3.
What are the key properties of 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline has a molecular weight of 301.35 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).