N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide

C15H16BrFN2O — CID 104778651

IUPACN-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(F)c(Br)c2)CCCCCC1
InChIInChI=1S/C15H16BrFN2O/c16-12-9-11(5-6-13(12)17)19-14(20)15(10-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,19,20)
InChIKeyPMNIWEIYRQFUTD-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.39
Rot. Bonds2

About N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide

N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide (PubChem CID 104778651) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
PubChem CID104778651
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC NameN-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(F)c(Br)c2)CCCCCC1
InChIInChI=1S/C15H16BrFN2O/c16-12-9-11(5-6-13(12)17)19-14(20)15(10-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,19,20)
InChIKeyPMNIWEIYRQFUTD-UHFFFAOYSA-N
XLogP4.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690
1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584373
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115733761
1-cyano-N-[4-fluoro-3-(methanesulfonamido)phenyl]cyclopentane-1-carboxamide
CID 31836255
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119281111
2-[4-[(1-cyanocyclopentanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109738
N-(4-bromo-2-fluorophenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458910
1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247
N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 107583609
N-[4-(carbamoylamino)phenyl]-1-cyanocyclopentane-1-carboxamide
CID 31812989
4-[(1-cyanocyclohexanecarbonyl)amino]benzamide
CID 60581823
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CID 29240913

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide (CID 104778651) is N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide is N#CC1(C(=O)Nc2ccc(F)c(Br)c2)CCCCCC1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide?
The InChIKey is PMNIWEIYRQFUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c16-12-9-11(5-6-13(12)17)19-14(20)15(10-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,19,20).
What are the key properties of N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide?
N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide has a molecular weight of 339.21 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide is sourced from PubChem (CID 104778651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).