2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide

C15H16ClF2NO2 — CID 154632573

IUPAC2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(OC2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C15H16ClF2NO2/c1-9(14(19)20)10-2-3-13(12(16)8-10)21-11-4-6-15(17,18)7-5-11/h2-3,8,11H,1,4-7H2,(H2,19,20)
InChIKeyZVSLGBKGMUIZQH-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.80
Rot. Bonds4

About 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide

2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide (PubChem CID 154632573) has the molecular formula C15H16ClF2NO2 and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide
PubChem CID154632573
Molecular FormulaC15H16ClF2NO2
Molecular Weight315.75 g/mol
Exact Mass315.08
IUPAC Name2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(OC2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C15H16ClF2NO2/c1-9(14(19)20)10-2-3-13(12(16)8-10)21-11-4-6-15(17,18)7-5-11/h2-3,8,11H,1,4-7H2,(H2,19,20)
InChIKeyZVSLGBKGMUIZQH-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.80
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

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ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
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1-(3-chloro-4-piperidin-4-yloxyphenyl)ethanone
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1-(3-chloro-4-cyclopentyloxyphenyl)cyclopentane-1-carboxylic acid
CID 117493650
2-[1-(3-chloro-4-cyclobutyloxyphenyl)cyclopropyl]acetic acid
CID 117450821
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
CID 162444943
4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337911
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CID 115005377

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide?
The IUPAC name of 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide (CID 154632573) is 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide?
The canonical SMILES for 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide is C=C(C(N)=O)c1ccc(OC2CCC(F)(F)CC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide?
The InChIKey is ZVSLGBKGMUIZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO2/c1-9(14(19)20)10-2-3-13(12(16)8-10)21-11-4-6-15(17,18)7-5-11/h2-3,8,11H,1,4-7H2,(H2,19,20).
What are the key properties of 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide?
2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide has a molecular weight of 315.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4,4-difluorocyclohexyl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 154632573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).