2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline

C13H17ClF3NO — CID 139379174

IUPAC2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline
SMILESCCC(C)CCNc1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-3-9(2)6-7-18-12-8-10(4-5-11(12)14)19-13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyNCOWFJDVBAMSJL-UHFFFAOYSA-N
MW295.73 g/mol
LogP5.09
Rot. Bonds6

About 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline

2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline (PubChem CID 139379174) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline
PubChem CID139379174
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline
SMILESCCC(C)CCNc1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-3-9(2)6-7-18-12-8-10(4-5-11(12)14)19-13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyNCOWFJDVBAMSJL-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline (CID 139379174) is 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline is CCC(C)CCNc1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline?
The InChIKey is NCOWFJDVBAMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-3-9(2)6-7-18-12-8-10(4-5-11(12)14)19-13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline?
2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline has a molecular weight of 295.73 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylpentyl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 139379174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).