2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid

C15H18FNO2 — CID 79049578

IUPAC2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)C2CC=CCC2)c1
InChIInChI=1S/C15H18FNO2/c1-10-7-12(16)9-13(8-10)17-14(15(18)19)11-5-3-2-4-6-11/h2-3,7-9,11,14,17H,4-6H2,1H3,(H,18,19)
InChIKeyOSCDVQYASNEKRV-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.36
Rot. Bonds4

About 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid

2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid (PubChem CID 79049578) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid
PubChem CID79049578
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)C2CC=CCC2)c1
InChIInChI=1S/C15H18FNO2/c1-10-7-12(16)9-13(8-10)17-14(15(18)19)11-5-3-2-4-6-11/h2-3,7-9,11,14,17H,4-6H2,1H3,(H,18,19)
InChIKeyOSCDVQYASNEKRV-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

alpha-(Phenylamino)benzeneacetic acid
CID 19375
N-phenylvaline
CID 10867191
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
N-{[3-(trifluoromethyl)phenyl]carbamoyl}-L-leucine
CID 663892
(R)-2-[(S)-3-(4-Fluoro-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460588
(2S,3R)-2-(3-(2-fluorophenyl)ureido)-3-methylpentanoic acid
CID 16405314
2-[4-(Cyclopentylamino)-2-fluoro-phenyl]propionic acid
CID 60155529
(2-Methylanilino)(phenyl)acetic acid
CID 43358
1,2,3,4-Tetrahydroquinoline-2-carboxylic acid
CID 12877794
2-{[3-(Trifluoromethyl)phenyl]amino}acetic acid
CID 247830
4'-Dimethylaminophenylalanine
CID 3081973
1-M-Tolylamino-cyclopentanecarboxylic acid
CID 229301

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid?
The IUPAC name of 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid (CID 79049578) is 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid?
The canonical SMILES for 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid is Cc1cc(F)cc(NC(C(=O)O)C2CC=CCC2)c1.
What is the InChIKey of 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid?
The InChIKey is OSCDVQYASNEKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-10-7-12(16)9-13(8-10)17-14(15(18)19)11-5-3-2-4-6-11/h2-3,7-9,11,14,17H,4-6H2,1H3,(H,18,19).
What are the key properties of 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid?
2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid has a molecular weight of 263.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid is sourced from PubChem (CID 79049578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).