N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide

C14H16BrFN2O3 — CID 106134710

IUPACN-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
SMILESO=C(NCC1CCC(Br)CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrFN2O3/c15-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(16)7-13(12)18(20)21/h5-7,9-10H,1-4,8H2,(H,17,19)
InChIKeyDLFWSEUNBQNWPC-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.42
Rot. Bonds4

About N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide

N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide (PubChem CID 106134710) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
PubChem CID106134710
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC NameN-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
SMILESO=C(NCC1CCC(Br)CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrFN2O3/c15-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(16)7-13(12)18(20)21/h5-7,9-10H,1-4,8H2,(H,17,19)
InChIKeyDLFWSEUNBQNWPC-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

N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide
CID 139999053
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
CID 113417422
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide (CID 106134710) is N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide is O=C(NCC1CCC(Br)CC1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide?
The InChIKey is DLFWSEUNBQNWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c15-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(16)7-13(12)18(20)21/h5-7,9-10H,1-4,8H2,(H,17,19).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide?
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-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-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 106134710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).