4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide

C14H17FN2O4 — CID 62520955

IUPAC4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
SMILESO=C(NC1(CO)CCCCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17FN2O4/c15-11-5-4-10(8-12(11)17(20)21)13(19)16-14(9-18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,19)
InChIKeyZTWHOOCYMRKJGY-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.16
Rot. Bonds4

About 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide

4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide (PubChem CID 62520955) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
PubChem CID62520955
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
SMILESO=C(NC1(CO)CCCCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17FN2O4/c15-11-5-4-10(8-12(11)17(20)21)13(19)16-14(9-18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,19)
InChIKeyZTWHOOCYMRKJGY-UHFFFAOYSA-N
XLogP2.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.16
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

4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899
3,4-difluoro-N-[1-(hydroxymethyl)cyclobutyl]benzamide
CID 115878348
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62524113
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
N-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304
4-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-3-methylbenzamide
CID 115878206
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 63186883
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide (CID 62520955) is 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide is O=C(NC1(CO)CCCCC1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide?
The InChIKey is ZTWHOOCYMRKJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-11-5-4-10(8-12(11)17(20)21)13(19)16-14(9-18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,19).
What are the key properties of 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide?
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide has a molecular weight of 296.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide is sourced from PubChem (CID 62520955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).