(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide

C17H17ClF3NO3 — CID 55535060

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H17ClF3NO3/c18-13-6-10(7-14-16(13)25-9-24-14)4-5-15(23)22-12-3-1-2-11(8-12)17(19,20)21/h4-7,11-12H,1-3,8-9H2,(H,22,23)/b5-4+
InChIKeyRYCLFCBNNICADU-SNAWJCMRSA-N
MW375.77 g/mol
LogP4.32
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide (PubChem CID 55535060) has the molecular formula C17H17ClF3NO3 and a molecular weight of 375.77 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide
PubChem CID55535060
Molecular FormulaC17H17ClF3NO3
Molecular Weight375.77 g/mol
Exact Mass375.08
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H17ClF3NO3/c18-13-6-10(7-14-16(13)25-9-24-14)4-5-15(23)22-12-3-1-2-11(8-12)17(19,20)21/h4-7,11-12H,1-3,8-9H2,(H,22,23)/b5-4+
InChIKeyRYCLFCBNNICADU-SNAWJCMRSA-N
XLogP4.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide
CID 49055329
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083425
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
CID 49074153

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide (CID 55535060) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide?
The InChIKey is RYCLFCBNNICADU-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H17ClF3NO3/c18-13-6-10(7-14-16(13)25-9-24-14)4-5-15(23)22-12-3-1-2-11(8-12)17(19,20)21/h4-7,11-12H,1-3,8-9H2,(H,22,23)/b5-4+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide has a molecular weight of 375.77 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 55535060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).