4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane

C14H21FN2O — CID 178011522

IUPAC4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane
SMILESC/C=C/CNc1ccc(C(=O)NC)cc1F.CC
InChIInChI=1S/C12H15FN2O.C2H6/c1-3-4-7-15-11-6-5-9(8-10(11)13)12(16)14-2;1-2/h3-6,8,15H,7H2,1-2H3,(H,14,16);1-2H3/b4-3+;
InChIKeyGCCRIDKVEKQBOL-BJILWQEISA-N
MW252.33 g/mol
LogP3.20
Rot. Bonds4

About 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane

4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane (PubChem CID 178011522) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane.

Molecular Properties

Compound Name4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane
PubChem CID178011522
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane
SMILESC/C=C/CNc1ccc(C(=O)NC)cc1F.CC
InChIInChI=1S/C12H15FN2O.C2H6/c1-3-4-7-15-11-6-5-9(8-10(11)13)12(16)14-2;1-2/h3-6,8,15H,7H2,1-2H3,(H,14,16);1-2H3/b4-3+;
InChIKeyGCCRIDKVEKQBOL-BJILWQEISA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(methylcarbamoyl)anilino]acetic acid
CID 86683687
3-fluoro-N-methyl-4-(2,2,2-trifluoroethylamino)benzamide
CID 59156732
CID 167532226
CID 167532226
3-fluoro-4-formyl-N-methylbenzamide
CID 131572088
N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
CID 142265927
4-(2-bromoacetyl)-3-fluoro-N-methylbenzamide
CID 164571859
4-(cyclobutylamino)-3-fluoro-N-methylbenzamide
CID 174641609
3-fluoro-N-methyl-4-methylsulfanylbenzamide
CID 149067923
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
1-N,4-N-bis(but-2-enyl)benzene-1,4-dicarboxamide
CID 54039627
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane?
The IUPAC name of 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane (CID 178011522) is 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane.
What is the SMILES notation for 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane?
The canonical SMILES for 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane is C/C=C/CNc1ccc(C(=O)NC)cc1F.CC.
What is the InChIKey of 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane?
The InChIKey is GCCRIDKVEKQBOL-BJILWQEISA-N. The full InChI is InChI=1S/C12H15FN2O.C2H6/c1-3-4-7-15-11-6-5-9(8-10(11)13)12(16)14-2;1-2/h3-6,8,15H,7H2,1-2H3,(H,14,16);1-2H3/b4-3+;.
What are the key properties of 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane?
4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane has a molecular weight of 252.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane is sourced from PubChem (CID 178011522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).