N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline

C11H12ClF4N — CID 107304185

IUPACN-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
SMILESFc1cc(C(F)(F)F)ccc1NCCCCCl
InChIInChI=1S/C11H12ClF4N/c12-5-1-2-6-17-10-4-3-8(7-9(10)13)11(14,15)16/h3-4,7,17H,1-2,5-6H2
InChIKeyJNXNJYXNAYNRHR-UHFFFAOYSA-N
MW269.67 g/mol
LogP4.28
Rot. Bonds5

About N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline

N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 107304185) has the molecular formula C11H12ClF4N and a molecular weight of 269.67 g/mol. Its IUPAC name is N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
PubChem CID107304185
Molecular FormulaC11H12ClF4N
Molecular Weight269.67 g/mol
Exact Mass269.06
IUPAC NameN-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
SMILESFc1cc(C(F)(F)F)ccc1NCCCCCl
InChIInChI=1S/C11H12ClF4N/c12-5-1-2-6-17-10-4-3-8(7-9(10)13)11(14,15)16/h3-4,7,17H,1-2,5-6H2
InChIKeyJNXNJYXNAYNRHR-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)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

5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334
2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 103850214
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
CID 103702971
4-[2-fluoro-5-(trifluoromethyl)anilino]butan-1-ol
CID 63036135
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107303431
N-(5-chloropentyl)-4-(trifluoromethyl)pyridin-2-amine
CID 107320732
2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 106404686
N'-cyclopropyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-methylethane-1,2-diamine
CID 103911705
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline (CID 107304185) is N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline is Fc1cc(C(F)(F)F)ccc1NCCCCCl.
What is the InChIKey of N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is JNXNJYXNAYNRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF4N/c12-5-1-2-6-17-10-4-3-8(7-9(10)13)11(14,15)16/h3-4,7,17H,1-2,5-6H2.
What are the key properties of N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline?
N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 269.67 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 107304185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).