2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide

C14H15ClF3N3O3 — CID 133365751

IUPAC2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClF3N3O3/c15-9-6-11(12(21(23)24)5-8(9)14(16,17)18)20-10-4-2-1-3-7(10)13(19)22/h5-7,10,20H,1-4H2,(H2,19,22)
InChIKeyHPUBTOINIGJWIB-UHFFFAOYSA-N
MW365.74 g/mol
LogP3.72
Rot. Bonds4

About 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide

2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (PubChem CID 133365751) has the molecular formula C14H15ClF3N3O3 and a molecular weight of 365.74 g/mol. Its IUPAC name is 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
PubChem CID133365751
Molecular FormulaC14H15ClF3N3O3
Molecular Weight365.74 g/mol
Exact Mass365.08
IUPAC Name2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClF3N3O3/c15-9-6-11(12(21(23)24)5-8(9)14(16,17)18)20-10-4-2-1-3-7(10)13(19)22/h5-7,10,20H,1-4H2,(H2,19,22)
InChIKeyHPUBTOINIGJWIB-UHFFFAOYSA-N
XLogP3.72
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 151585241
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
CID 96510518
cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
CID 97236990
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64758276
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The IUPAC name of 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (CID 133365751) is 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is NC(=O)C1CCCCC1Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The InChIKey is HPUBTOINIGJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O3/c15-9-6-11(12(21(23)24)5-8(9)14(16,17)18)20-10-4-2-1-3-7(10)13(19)22/h5-7,10,20H,1-4H2,(H2,19,22).
What are the key properties of 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide has a molecular weight of 365.74 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 133365751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).