(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide

C15H17ClFNO2 — CID 114630878

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
SMILESCC1(C)C(O)CC1NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO2/c1-15(2)12(8-13(15)19)18-14(20)6-4-9-3-5-11(17)10(16)7-9/h3-7,12-13,19H,8H2,1-2H3,(H,18,20)/b6-4+
InChIKeyWLSQWKDBPRCEFX-GQCTYLIASA-N
MW297.76 g/mol
LogP2.77
Rot. Bonds3

About (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide (PubChem CID 114630878) has the molecular formula C15H17ClFNO2 and a molecular weight of 297.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
PubChem CID114630878
Molecular FormulaC15H17ClFNO2
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
SMILESCC1(C)C(O)CC1NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO2/c1-15(2)12(8-13(15)19)18-14(20)6-4-9-3-5-11(17)10(16)7-9/h3-7,12-13,19H,8H2,1-2H3,(H,18,20)/b6-4+
InChIKeyWLSQWKDBPRCEFX-GQCTYLIASA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.77
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

3-chloro-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114631205
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 114630620
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
CID 43172498
N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide
CID 85019516
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81158402
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid
CID 114628868
(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 155194895
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103824986
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide (CID 114630878) is (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide is CC1(C)C(O)CC1NC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
The InChIKey is WLSQWKDBPRCEFX-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17ClFNO2/c1-15(2)12(8-13(15)19)18-14(20)6-4-9-3-5-11(17)10(16)7-9/h3-7,12-13,19H,8H2,1-2H3,(H,18,20)/b6-4+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide has a molecular weight of 297.76 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide is sourced from PubChem (CID 114630878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).