2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline

C13H14ClF3N2O2 — CID 64758810

IUPAC2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NC2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C13H14ClF3N2O2/c14-11-5-4-10(19(20)21)7-12(11)18-9-3-1-2-8(6-9)13(15,16)17/h4-5,7-9,18H,1-3,6H2
InChIKeyBCLSIYCVGMTNLT-UHFFFAOYSA-N
MW322.71 g/mol
LogP4.78
Rot. Bonds3

About 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline

2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 64758810) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
PubChem CID64758810
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NC2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C13H14ClF3N2O2/c14-11-5-4-10(19(20)21)7-12(11)18-9-3-1-2-8(6-9)13(15,16)17/h4-5,7-9,18H,1-3,6H2
InChIKeyBCLSIYCVGMTNLT-UHFFFAOYSA-N
XLogP4.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline (CID 64758810) is 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline is O=[N+]([O-])c1ccc(Cl)c(NC2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is BCLSIYCVGMTNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-11-5-4-10(19(20)21)7-12(11)18-9-3-1-2-8(6-9)13(15,16)17/h4-5,7-9,18H,1-3,6H2.
What are the key properties of 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 322.71 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 64758810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).