N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide

C17H20FNO2 — CID 106828189

IUPACN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)cc2C#CCO)CCCCC1
InChIInChI=1S/C17H20FNO2/c1-17(9-3-2-4-10-17)16(21)19-15-8-7-14(18)12-13(15)6-5-11-20/h7-8,12,20H,2-4,9-11H2,1H3,(H,19,21)
InChIKeySMHYQSMRWIZWAV-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.08
Rot. Bonds2

About N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 106828189) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
PubChem CID106828189
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)cc2C#CCO)CCCCC1
InChIInChI=1S/C17H20FNO2/c1-17(9-3-2-4-10-17)16(21)19-15-8-7-14(18)12-13(15)6-5-11-20/h7-8,12,20H,2-4,9-11H2,1H3,(H,19,21)
InChIKeySMHYQSMRWIZWAV-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828211
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
CID 106828212
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81287490
5-fluoro-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826165
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
N-(5-fluoro-2-sulfanylphenyl)-1-methylcyclohexane-1-carboxamide
CID 22956373
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64688470
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681
5-fluoro-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-2-carboxamide
CID 104639388
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide (CID 106828189) is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)Nc2ccc(F)cc2C#CCO)CCCCC1.
What is the InChIKey of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is SMHYQSMRWIZWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-17(9-3-2-4-10-17)16(21)19-15-8-7-14(18)12-13(15)6-5-11-20/h7-8,12,20H,2-4,9-11H2,1H3,(H,19,21).
What are the key properties of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 289.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).