4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide

C16H22BrFN2O — CID 115306485

IUPAC4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide
SMILESO=C(NCCNC1CCCCCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H22BrFN2O/c17-14-8-7-12(11-15(14)18)16(21)20-10-9-19-13-5-3-1-2-4-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,20,21)
InChIKeyCNEXDNKQWOYMLS-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide

4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide (PubChem CID 115306485) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide
PubChem CID115306485
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide
SMILESO=C(NCCNC1CCCCCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H22BrFN2O/c17-14-8-7-12(11-15(14)18)16(21)20-10-9-19-13-5-3-1-2-4-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,20,21)
InChIKeyCNEXDNKQWOYMLS-UHFFFAOYSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
3-acetamido-N-[2-(cycloheptylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119619954
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide
CID 78960880
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
4-bromo-3-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115595590
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide;hydrochloride
CID 119620646
N-[2-(cycloheptylamino)ethyl]-4-iodobenzamide
CID 115306464
4-bromo-3-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955112
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
5-chloro-N-[2-(cycloheptylamino)ethyl]-2-fluorobenzamide
CID 81486156
N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
CID 43596480

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide (CID 115306485) is 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide is O=C(NCCNC1CCCCCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide?
The InChIKey is CNEXDNKQWOYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c17-14-8-7-12(11-15(14)18)16(21)20-10-9-19-13-5-3-1-2-4-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,20,21).
What are the key properties of 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide?
4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide has a molecular weight of 357.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 115306485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).