4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline

C13H14BrF3N2O2 — CID 79754258

IUPAC4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
SMILESO=[N+]([O-])c1cc(NC2CCC(C(F)(F)F)CC2)ccc1Br
InChIInChI=1S/C13H14BrF3N2O2/c14-11-6-5-10(7-12(11)19(20)21)18-9-3-1-8(2-4-9)13(15,16)17/h5-9,18H,1-4H2
InChIKeyDDIRZTSVESIFJE-UHFFFAOYSA-N
MW367.17 g/mol
LogP4.89
Rot. Bonds3

About 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline

4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 79754258) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
PubChem CID79754258
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
SMILESO=[N+]([O-])c1cc(NC2CCC(C(F)(F)F)CC2)ccc1Br
InChIInChI=1S/C13H14BrF3N2O2/c14-11-6-5-10(7-12(11)19(20)21)18-9-3-1-8(2-4-9)13(15,16)17/h5-9,18H,1-4H2
InChIKeyDDIRZTSVESIFJE-UHFFFAOYSA-N
XLogP4.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 54.89
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

4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
4-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 60733842
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
CID 82718581
N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086819

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline (CID 79754258) is 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline is O=[N+]([O-])c1cc(NC2CCC(C(F)(F)F)CC2)ccc1Br.
What is the InChIKey of 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is DDIRZTSVESIFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-11-6-5-10(7-12(11)19(20)21)18-9-3-1-8(2-4-9)13(15,16)17/h5-9,18H,1-4H2.
What are the key properties of 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 367.17 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 79754258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).