N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide

C14H16BrFN2O3 — CID 106367066

IUPACN-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
SMILESO=C(NC1CCCCC1CBr)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrFN2O3/c15-8-9-3-1-2-4-13(9)17-14(19)10-5-11(16)7-12(6-10)18(20)21/h5-7,9,13H,1-4,8H2,(H,17,19)
InChIKeyHDEJMFSMDGORKO-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.42
Rot. Bonds4

About N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide

N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide (PubChem CID 106367066) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
PubChem CID106367066
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
SMILESO=C(NC1CCCCC1CBr)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrFN2O3/c15-8-9-3-1-2-4-13(9)17-14(19)10-5-11(16)7-12(6-10)18(20)21/h5-7,9,13H,1-4,8H2,(H,17,19)
InChIKeyHDEJMFSMDGORKO-UHFFFAOYSA-N
XLogP3.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
N-[2-(chloromethyl)cyclohexyl]-3,5-difluorobenzamide
CID 114179554
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375
N-[2-(bromomethyl)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 106367297
3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
CID 114631199
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 106367377
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
3,5-difluoro-N-(2-hydroxycyclohexyl)benzamide
CID 55063928

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide (CID 106367066) is N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide is O=C(NC1CCCCC1CBr)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide?
The InChIKey is HDEJMFSMDGORKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c15-8-9-3-1-2-4-13(9)17-14(19)10-5-11(16)7-12(6-10)18(20)21/h5-7,9,13H,1-4,8H2,(H,17,19).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide?
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide has a molecular weight of 359.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 106367066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).