3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline

C17H17ClF3N — CID 150686080

IUPAC3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline
SMILESCC(C)Cc1ccc(-c2ccc(N)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N/c1-10(2)7-11-3-5-13(15(8-11)17(19,20)21)14-6-4-12(22)9-16(14)18/h3-6,8-10H,7,22H2,1-2H3
InChIKeyJIWSXQJJTPHGHW-UHFFFAOYSA-N
MW327.78 g/mol
LogP5.81
Rot. Bonds3

About 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline

3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline (PubChem CID 150686080) has the molecular formula C17H17ClF3N and a molecular weight of 327.78 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline
PubChem CID150686080
Molecular FormulaC17H17ClF3N
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline
SMILESCC(C)Cc1ccc(-c2ccc(N)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N/c1-10(2)7-11-3-5-13(15(8-11)17(19,20)21)14-6-4-12(22)9-16(14)18/h3-6,8-10H,7,22H2,1-2H3
InChIKeyJIWSXQJJTPHGHW-UHFFFAOYSA-N
XLogP5.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.78
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline (CID 150686080) is 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline is CC(C)Cc1ccc(-c2ccc(N)cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline?
The InChIKey is JIWSXQJJTPHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N/c1-10(2)7-11-3-5-13(15(8-11)17(19,20)21)14-6-4-12(22)9-16(14)18/h3-6,8-10H,7,22H2,1-2H3.
What are the key properties of 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline?
3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline has a molecular weight of 327.78 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 150686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).