2-chloro-N-(4,4,4-trifluorobutyl)aniline

C10H11ClF3N — CID 115513479

IUPAC2-chloro-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)(F)CCCNc1ccccc1Cl
InChIInChI=1S/C10H11ClF3N/c11-8-4-1-2-5-9(8)15-7-3-6-10(12,13)14/h1-2,4-5,15H,3,6-7H2
InChIKeySZEDFAOWSYWJJK-UHFFFAOYSA-N
MW237.65 g/mol
LogP4.09
Rot. Bonds4

About 2-chloro-N-(4,4,4-trifluorobutyl)aniline

2-chloro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115513479) has the molecular formula C10H11ClF3N and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-chloro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115513479
Molecular FormulaC10H11ClF3N
Molecular Weight237.65 g/mol
Exact Mass237.05
IUPAC Name2-chloro-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)(F)CCCNc1ccccc1Cl
InChIInChI=1S/C10H11ClF3N/c11-8-4-1-2-5-9(8)15-7-3-6-10(12,13)14/h1-2,4-5,15H,3,6-7H2
InChIKeySZEDFAOWSYWJJK-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(4,4,4-trifluorobutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(3,3,3-trifluoropropoxy)ethyl]aniline
CID 82959152
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
CID 104834782
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442
2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 113327785
2-propyl-N-(4,4,4-trifluorobutyl)aniline
CID 113326332
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
CID 104540631
4-phenyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513665
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312
N'-(2-chlorophenyl)-N-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 54806440
N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 115520486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 2-chloro-N-(4,4,4-trifluorobutyl)aniline (CID 115513479) is 2-chloro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 2-chloro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 2-chloro-N-(4,4,4-trifluorobutyl)aniline is FC(F)(F)CCCNc1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is SZEDFAOWSYWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N/c11-8-4-1-2-5-9(8)15-7-3-6-10(12,13)14/h1-2,4-5,15H,3,6-7H2.
What are the key properties of 2-chloro-N-(4,4,4-trifluorobutyl)aniline?
2-chloro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 237.65 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115513479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).