1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide

C14H14FN3O3 — CID 60584373

IUPAC1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H14FN3O3/c15-11-5-4-10(8-12(11)18(20)21)17-13(19)14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,19)
InChIKeyPFAQXEATBNJZEZ-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.15
Rot. Bonds3

About 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide

1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 60584373) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID60584373
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H14FN3O3/c15-11-5-4-10(8-12(11)18(20)21)17-13(19)14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,19)
InChIKeyPFAQXEATBNJZEZ-UHFFFAOYSA-N
XLogP3.15
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584340
N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 104778651
1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
2-[4-[(1-cyanocyclopentanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109738
1-cyano-N-[4-fluoro-3-(methanesulfonamido)phenyl]cyclopentane-1-carboxamide
CID 31836255
1-cyano-N-(2-nitrophenyl)cyclopentane-1-carboxamide
CID 103604334
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-[4-(carbamoylamino)phenyl]-1-cyanocyclopentane-1-carboxamide
CID 31812989
4-[(1-cyanocyclohexanecarbonyl)amino]benzamide
CID 60581823
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 29240913
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide (CID 60584373) is 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide is N#CC1(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is PFAQXEATBNJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-11-5-4-10(8-12(11)18(20)21)17-13(19)14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,19).
What are the key properties of 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide?
1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 291.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 60584373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).