4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline

C16H21ClF3N — CID 63423523

IUPAC4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
SMILESCCCC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21ClF3N/c1-2-3-11-4-6-12(7-5-11)21-13-8-9-15(17)14(10-13)16(18,19)20/h8-12,21H,2-7H2,1H3
InChIKeySSTLAGLLSQEZNC-UHFFFAOYSA-N
MW319.80 g/mol
LogP6.13
Rot. Bonds4

About 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline

4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline (PubChem CID 63423523) has the molecular formula C16H21ClF3N and a molecular weight of 319.80 g/mol. Its IUPAC name is 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
PubChem CID63423523
Molecular FormulaC16H21ClF3N
Molecular Weight319.80 g/mol
Exact Mass319.13
IUPAC Name4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
SMILESCCCC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21ClF3N/c1-2-3-11-4-6-12(7-5-11)21-13-8-9-15(17)14(10-13)16(18,19)20/h8-12,21H,2-7H2,1H3
InChIKeySSTLAGLLSQEZNC-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline (CID 63423523) is 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline is CCCC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline?
The InChIKey is SSTLAGLLSQEZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N/c1-2-3-11-4-6-12(7-5-11)21-13-8-9-15(17)14(10-13)16(18,19)20/h8-12,21H,2-7H2,1H3.
What are the key properties of 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline?
4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline has a molecular weight of 319.80 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63423523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).