N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide

C17H19ClFNO — CID 2931551

IUPACN-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClFNO/c18-13-1-2-15(14(19)6-13)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)
InChIKeyKHEUZMDCUFFCCB-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.63
Rot. Bonds2

About N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide

N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide (PubChem CID 2931551) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide
PubChem CID2931551
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClFNO/c18-13-1-2-15(14(19)6-13)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)
InChIKeyKHEUZMDCUFFCCB-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide (CID 2931551) is N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(Cl)cc1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide?
The InChIKey is KHEUZMDCUFFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c18-13-1-2-15(14(19)6-13)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-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide?
N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide has a molecular weight of 307.80 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 2931551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).