3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide

C19H23BrFNO — CID 102603623

IUPAC3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccccc1F)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H23BrFNO/c20-19-10-13-7-14(11-19)9-18(8-13,12-19)17(23)22-6-5-15-3-1-2-4-16(15)21/h1-4,13-14H,5-12H2,(H,22,23)
InChIKeyYJJDTLFQNVWAIZ-UHFFFAOYSA-N
MW380.30 g/mol
LogP4.22
Rot. Bonds4

About 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide

3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide (PubChem CID 102603623) has the molecular formula C19H23BrFNO and a molecular weight of 380.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
PubChem CID102603623
Molecular FormulaC19H23BrFNO
Molecular Weight380.30 g/mol
Exact Mass379.09
IUPAC Name3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccccc1F)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H23BrFNO/c20-19-10-13-7-14(11-19)9-18(8-13,12-19)17(23)22-6-5-15-3-1-2-4-16(15)21/h1-4,13-14H,5-12H2,(H,22,23)
InChIKeyYJJDTLFQNVWAIZ-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
3-hydroxy-N-[2-(2-methoxyphenyl)ethyl]adamantane-1-carboxamide
CID 42907591
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 65463974
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 60867022
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98328385
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-phenyl-N-(2-pyridin-2-ylethyl)adamantane-1-carboxamide
CID 39898183
3-phenyl-N-(2-pyridin-2-ylethyl)adamantane-1-carboxamide
CID 51109928

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide (CID 102603623) is 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide is O=C(NCCc1ccccc1F)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is YJJDTLFQNVWAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO/c20-19-10-13-7-14(11-19)9-18(8-13,12-19)17(23)22-6-5-15-3-1-2-4-16(15)21/h1-4,13-14H,5-12H2,(H,22,23).
What are the key properties of 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide?
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 380.30 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 102603623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).