4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline

C13H14BrF3N2O2 — CID 62896684

IUPAC4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O2/c14-9-3-6-11(12(7-9)19(20)21)18-10-4-1-8(2-5-10)13(15,16)17/h3,6-8,10,18H,1-2,4-5H2
InChIKeyNMDIPZIRVUMJDR-UHFFFAOYSA-N
MW367.17 g/mol
LogP4.89
Rot. Bonds3

About 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline

4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 62896684) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
PubChem CID62896684
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O2/c14-9-3-6-11(12(7-9)19(20)21)18-10-4-1-8(2-5-10)13(15,16)17/h3,6-8,10,18H,1-2,4-5H2
InChIKeyNMDIPZIRVUMJDR-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-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
CID 159558435
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
N-(4-bromo-2-nitrophenyl)-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 115348913
4-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 60733842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline (CID 62896684) is 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline is O=[N+]([O-])c1cc(Br)ccc1NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is NMDIPZIRVUMJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-9-3-6-11(12(7-9)19(20)21)18-10-4-1-8(2-5-10)13(15,16)17/h3,6-8,10,18H,1-2,4-5H2.
What are the key properties of 4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
4-bromo-2-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-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 62896684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).