(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid

C17H22FNO2 — CID 43313075

IUPAC(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCN(c1ccc(F)cc1/C=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C17H22FNO2/c1-2-19(15-6-4-3-5-7-15)16-10-9-14(18)12-13(16)8-11-17(20)21/h8-12,15H,2-7H2,1H3,(H,20,21)/b11-8+
InChIKeyJWQOIGAZHVWMHP-DHZHZOJOSA-N
MW291.37 g/mol
LogP4.08
Rot. Bonds5

About (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313075) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313075
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCN(c1ccc(F)cc1/C=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C17H22FNO2/c1-2-19(15-6-4-3-5-7-15)16-10-9-14(18)12-13(16)8-11-17(20)21/h8-12,15H,2-7H2,1H3,(H,20,21)/b11-8+
InChIKeyJWQOIGAZHVWMHP-DHZHZOJOSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021
2-(aminomethyl)-N-cyclohexyl-N-ethyl-4-fluoroaniline
CID 43313792
2-[(1R)-1-aminoethyl]-N-cyclopentyl-N-ethyl-4-fluoroaniline
CID 63368344
4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935599
(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
CID 114858284
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
N-cyclohexyl-N-ethyl-4-fluoro-2-(propylaminomethyl)aniline
CID 43313789
N-cyclohexyl-N-ethyl-4-fluoroaniline
CID 57205530
(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313046
1-N-cyclohexyl-1-N-ethyl-2-fluorobenzene-1,4-diamine
CID 28972591
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 43313075) is (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid is CCN(c1ccc(F)cc1/C=C/C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is JWQOIGAZHVWMHP-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-2-19(15-6-4-3-5-7-15)16-10-9-14(18)12-13(16)8-11-17(20)21/h8-12,15H,2-7H2,1H3,(H,20,21)/b11-8+.
What are the key properties of (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).