N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide

C19H23F2NO2 — CID 42959545

IUPACN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide
SMILESO=C(NCC(O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23F2NO2/c20-15-2-1-14(6-16(15)21)17(23)10-22-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,17,23H,3-5,7-10H2,(H,22,24)
InChIKeyLNTKSVPMBULQMP-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.33
Rot. Bonds4

About N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide (PubChem CID 42959545) has the molecular formula C19H23F2NO2 and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide
PubChem CID42959545
Molecular FormulaC19H23F2NO2
Molecular Weight335.39 g/mol
Exact Mass335.17
IUPAC NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide
SMILESO=C(NCC(O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23F2NO2/c20-15-2-1-14(6-16(15)21)17(23)10-22-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,17,23H,3-5,7-10H2,(H,22,24)
InChIKeyLNTKSVPMBULQMP-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 95368190
N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide
CID 97042470
N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 31160209
trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
CID 94671224
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
CID 66006149
N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-N-ethylpropanamide
CID 115582033
N-[2-(3-fluorophenyl)-2-methoxyethyl]adamantane-1-carboxamide
CID 90622955
2-(2-cyclopentylethylamino)-1-(3,4-difluorophenyl)ethanol
CID 54932887
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]adamantane-1-carboxamide
CID 39951386
(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
CID 95972210
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide (CID 42959545) is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide is O=C(NCC(O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide?
The InChIKey is LNTKSVPMBULQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO2/c20-15-2-1-14(6-16(15)21)17(23)10-22-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,17,23H,3-5,7-10H2,(H,22,24).
What are the key properties of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide?
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide is sourced from PubChem (CID 42959545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).