N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline

C13H17ClF3N — CID 107205331

IUPACN-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline
SMILESCN(CCCCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-18(10-6-2-5-9-14)12-8-4-3-7-11(12)13(15,16)17/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyAFBHKKIVEIMZHD-UHFFFAOYSA-N
MW279.73 g/mol
LogP4.55
Rot. Bonds6

About N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline

N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline (PubChem CID 107205331) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline
PubChem CID107205331
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC NameN-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline
SMILESCN(CCCCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-18(10-6-2-5-9-14)12-8-4-3-7-11(12)13(15,16)17/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyAFBHKKIVEIMZHD-UHFFFAOYSA-N
XLogP4.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline?
The IUPAC name of N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline (CID 107205331) is N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline is CN(CCCCCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline?
The InChIKey is AFBHKKIVEIMZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-18(10-6-2-5-9-14)12-8-4-3-7-11(12)13(15,16)17/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline?
N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline has a molecular weight of 279.73 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).