2-chloro-N-hexyl-6-(trifluoromethyl)aniline

C13H17ClF3N — CID 29006595

IUPAC2-chloro-N-hexyl-6-(trifluoromethyl)aniline
SMILESCCCCCCNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-2-3-4-5-9-18-12-10(13(15,16)17)7-6-8-11(12)14/h6-8,18H,2-5,9H2,1H3
InChIKeyHXBPCTJUWQAETB-UHFFFAOYSA-N
MW279.73 g/mol
LogP5.35
Rot. Bonds6

About 2-chloro-N-hexyl-6-(trifluoromethyl)aniline

2-chloro-N-hexyl-6-(trifluoromethyl)aniline (PubChem CID 29006595) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-N-hexyl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-hexyl-6-(trifluoromethyl)aniline
PubChem CID29006595
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name2-chloro-N-hexyl-6-(trifluoromethyl)aniline
SMILESCCCCCCNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-2-3-4-5-9-18-12-10(13(15,16)17)7-6-8-11(12)14/h6-8,18H,2-5,9H2,1H3
InChIKeyHXBPCTJUWQAETB-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.73
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Butanilicaine
CID 22379
2-Chloro-6-methylphenylformamide
CID 244436
Hostacaine
CID 22378
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CID 13219443
7-chloro-2,3-dihydro-1H-indole
CID 11084082
N-(2-Chloro-6-methylphenyl)-2-(propylamino)ethanimidic acid--hydrogen chloride (1/1)
CID 53931
Urea, 1-(6-chloro-o-tolyl)-3-(3-(diethylamino)propyl)-, hydrochloride
CID 3060914
Acetamide, 2-(butylamino)-N-(2-chloro-6-methylphenyl)-, Hydrochloride (1:1)
CID 53423299
7-Chloro-6-(2,2,2-trifluoroethylamino)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 11818287
o-Acetotoluidide, 2-(allylamino)-6'-chloro-, hydrochloride
CID 53871
N-(2-Chloro-6-methylphenyl)-2-(ethylamino)ethanimidic acid--hydrogen chloride (1/1)
CID 53919
o-Propionotoluidide, 3-(butylamino)-6'-chloro-, hydrochloride
CID 3060528

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-hexyl-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-hexyl-6-(trifluoromethyl)aniline (CID 29006595) is 2-chloro-N-hexyl-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-hexyl-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-hexyl-6-(trifluoromethyl)aniline is CCCCCCNc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-hexyl-6-(trifluoromethyl)aniline?
The InChIKey is HXBPCTJUWQAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-2-3-4-5-9-18-12-10(13(15,16)17)7-6-8-11(12)14/h6-8,18H,2-5,9H2,1H3.
What are the key properties of 2-chloro-N-hexyl-6-(trifluoromethyl)aniline?
2-chloro-N-hexyl-6-(trifluoromethyl)aniline has a molecular weight of 279.73 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-hexyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 29006595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).