(4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide

C19H24F3NO2 — CID 16725181

IUPAC(4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCc2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C19H24F3NO2/c1-2-3-8-15-11-7-12-25-18(13-15,19(20,21)22)17(24)23-14-16-9-5-4-6-10-16/h4-6,8-10H,2-3,7,11-14H2,1H3,(H,23,24)/b15-8-
InChIKeyCUMSVDVDOMMYBC-NVNXTCNLSA-N
MW355.40 g/mol
LogP4.53
Rot. Bonds5

About (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide

(4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725181) has the molecular formula C19H24F3NO2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725181
Molecular FormulaC19H24F3NO2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name(4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCc2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C19H24F3NO2/c1-2-3-8-15-11-7-12-25-18(13-15,19(20,21)22)17(24)23-14-16-9-5-4-6-10-16/h4-6,8-10H,2-3,7,11-14H2,1H3,(H,23,24)/b15-8-
InChIKeyCUMSVDVDOMMYBC-NVNXTCNLSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725181) is (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide is CCC/C=C1/CCCOC(C(=O)NCc2ccccc2)(C(F)(F)F)C1.
What is the InChIKey of (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is CUMSVDVDOMMYBC-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H24F3NO2/c1-2-3-8-15-11-7-12-25-18(13-15,19(20,21)22)17(24)23-14-16-9-5-4-6-10-16/h4-6,8-10H,2-3,7,11-14H2,1H3,(H,23,24)/b15-8-.
What are the key properties of (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-benzyl-4-butylidene-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).