N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide

C16H21F2NO3 — CID 86798519

IUPACN-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(Cc1ccc(O)c(O)c1)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H21F2NO3/c1-10(8-11-2-3-13(20)14(21)9-11)19-15(22)12-4-6-16(17,18)7-5-12/h2-3,9-10,12,20-21H,4-8H2,1H3,(H,19,22)
InChIKeyRUTWUWJFPKQZIG-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.97
Rot. Bonds4

About N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide

N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 86798519) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID86798519
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC NameN-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(Cc1ccc(O)c(O)c1)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H21F2NO3/c1-10(8-11-2-3-13(20)14(21)9-11)19-15(22)12-4-6-16(17,18)7-5-12/h2-3,9-10,12,20-21H,4-8H2,1H3,(H,19,22)
InChIKeyRUTWUWJFPKQZIG-UHFFFAOYSA-N
XLogP2.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 63010034
(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide
CID 124626571
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306
N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 83180012
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
N-[1-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 90429490
N-[1-(4-hydroxyphenyl)propan-2-yl]oxolane-3-carboxamide
CID 75384504
N-[1-(2,6-difluorophenyl)propan-2-yl]cyclopropanecarboxamide
CID 61027207
N-[1-(4-bromophenyl)propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 119734902
N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 86798513
4-ethyl-N-[(2S)-1-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 143582759
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide (CID 86798519) is N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide is CC(Cc1ccc(O)c(O)c1)NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is RUTWUWJFPKQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(8-11-2-3-13(20)14(21)9-11)19-15(22)12-4-6-16(17,18)7-5-12/h2-3,9-10,12,20-21H,4-8H2,1H3,(H,19,22).
What are the key properties of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?
N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 86798519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).