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

C17H19BrFNO — CID 104779359

IUPACN-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19BrFNO/c18-14-6-13(1-2-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChIKeyNABPNHCTHGWHBA-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.74
Rot. Bonds2

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

N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide (PubChem CID 104779359) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
PubChem CID104779359
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19BrFNO/c18-14-6-13(1-2-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChIKeyNABPNHCTHGWHBA-UHFFFAOYSA-N
XLogP4.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
CID 2917667
N-(2-bromo-5-chlorophenyl)adamantane-1-carboxamide
CID 81261991
N-(4-ethoxy-3-fluorophenyl)adamantane-1-carboxamide
CID 60538227
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115733761
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902
N-[4-[(2-fluoro-4-methylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 9455070
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide (CID 104779359) is N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(F)c(Br)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide?
The InChIKey is NABPNHCTHGWHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c18-14-6-13(1-2-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21).
What are the key properties of N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide?
N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide has a molecular weight of 352.25 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 104779359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).