N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

C14H17F3N2O2 — CID 43747379

IUPACN-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1ccccc1CNC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)19(20)21/h1-2,4,7,11-12,18H,3,5-6,8-9H2
InChIKeyZUYUHQOHFYFGDT-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.81
Rot. Bonds4

About N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 43747379) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID43747379
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC NameN-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1ccccc1CNC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)19(20)21/h1-2,4,7,11-12,18H,3,5-6,8-9H2
InChIKeyZUYUHQOHFYFGDT-UHFFFAOYSA-N
XLogP3.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.81
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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Related Compounds

3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730633
N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 60811697
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 58964801
3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926221
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
N-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride
CID 154767022

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 43747379) is N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is O=[N+]([O-])c1ccccc1CNC1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is ZUYUHQOHFYFGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)19(20)21/h1-2,4,7,11-12,18H,3,5-6,8-9H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 302.30 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 43747379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).