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

C12H14ClF4N — CID 107304160

IUPACN-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline
SMILESCCCC(Cl)CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H14ClF4N/c1-2-3-9(13)7-18-11-5-4-8(6-10(11)14)12(15,16)17/h4-6,9,18H,2-3,7H2,1H3
InChIKeyPXWPGVMVRPCEQV-UHFFFAOYSA-N
MW283.70 g/mol
LogP4.66
Rot. Bonds5

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

N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 107304160) has the molecular formula C12H14ClF4N and a molecular weight of 283.70 g/mol. Its IUPAC name is N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline
PubChem CID107304160
Molecular FormulaC12H14ClF4N
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC NameN-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline
SMILESCCCC(Cl)CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H14ClF4N/c1-2-3-9(13)7-18-11-5-4-8(6-10(11)14)12(15,16)17/h4-6,9,18H,2-3,7H2,1H3
InChIKeyPXWPGVMVRPCEQV-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-(trifluoromethyl)anilino]pentan-2-ol
CID 113236994
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107304185
2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 103850214
N-(2-ethylbutyl)-2-fluoro-5-(trifluoromethyl)aniline
CID 63462098
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107303431
2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
CID 129162276
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
CID 170267047
2-chloro-N-(2-methylbutyl)-4-(trifluoromethyl)aniline
CID 43714527
N-(2,2-difluoroethyl)-2-fluoro-5-(trifluoromethyl)aniline
CID 63037190

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline (CID 107304160) is N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline is CCCC(Cl)CNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is PXWPGVMVRPCEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N/c1-2-3-9(13)7-18-11-5-4-8(6-10(11)14)12(15,16)17/h4-6,9,18H,2-3,7H2,1H3.
What are the key properties of N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline?
N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 283.70 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 107304160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).