1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

C16H18FNO3 — CID 43239156

IUPAC1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18FNO3/c17-13-7-3-2-6-12(13)8-9-14(19)18-16(15(20)21)10-4-1-5-11-16/h2-3,6-9H,1,4-5,10-11H2,(H,18,19)(H,20,21)/b9-8+
InChIKeyPBCVVXMIFUFEHL-CMDGGOBGSA-N
MW291.32 g/mol
LogP2.74
Rot. Bonds4

About 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43239156) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43239156
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18FNO3/c17-13-7-3-2-6-12(13)8-9-14(19)18-16(15(20)21)10-4-1-5-11-16/h2-3,6-9H,1,4-5,10-11H2,(H,18,19)(H,20,21)/b9-8+
InChIKeyPBCVVXMIFUFEHL-CMDGGOBGSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427851
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43091960
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 67179833
1-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 67179836
1-(3-quinolin-8-ylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 91942315
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630693
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81158402

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 43239156) is 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is O=C(/C=C/c1ccccc1F)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PBCVVXMIFUFEHL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-7-3-2-6-12(13)8-9-14(19)18-16(15(20)21)10-4-1-5-11-16/h2-3,6-9H,1,4-5,10-11H2,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43239156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).