2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide

C12H14ClFN2O — CID 43088899

IUPAC2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Nc1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2O/c1-3-7-15-12(17)8(2)16-10-6-4-5-9(13)11(10)14/h3-6,8,16H,1,7H2,2H3,(H,15,17)
InChIKeyMVRHJSKOXBRXCL-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.58
Rot. Bonds5

About 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide

2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide (PubChem CID 43088899) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide
PubChem CID43088899
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Nc1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2O/c1-3-7-15-12(17)8(2)16-10-6-4-5-9(13)11(10)14/h3-6,8,16H,1,7H2,2H3,(H,15,17)
InChIKeyMVRHJSKOXBRXCL-UHFFFAOYSA-N
XLogP2.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.58
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-(3-chloro-2-fluoroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115570045
2-(2-chloro-5-fluoroanilino)-N-prop-2-enylpropanamide
CID 107528240
2-(2-chloro-5-methylanilino)-N-prop-2-enylpropanamide
CID 107634612
2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
CID 43088798
3-chloro-2-fluoro-N-prop-2-enylaniline
CID 62139735
2-(4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
CID 43087897
2-(3-chloro-2-methylanilino)-N-(2-methylpropyl)propanamide
CID 43086912
2-(2-chloroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115570006
2-(3-chloro-4-methoxyanilino)-N-prop-2-enylpropanamide
CID 43087357
1-(2-chlorophenyl)-3-prop-2-enylurea
CID 4277664
2-(4-bromoanilino)-N-prop-2-enylpropanamide
CID 43086744
2-(2-chloroanilino)-N-prop-2-ynylpropanamide
CID 43113364

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide (CID 43088899) is 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Nc1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide?
The InChIKey is MVRHJSKOXBRXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-3-7-15-12(17)8(2)16-10-6-4-5-9(13)11(10)14/h3-6,8,16H,1,7H2,2H3,(H,15,17).
What are the key properties of 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide?
2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide has a molecular weight of 256.71 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 43088899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).