2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile

C12H13FN2 — CID 63648622

IUPAC2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile
SMILESC=CCNC(C#N)c1ccc(C)c(F)c1
InChIInChI=1S/C12H13FN2/c1-3-6-15-12(8-14)10-5-4-9(2)11(13)7-10/h3-5,7,12,15H,1,6H2,2H3
InChIKeyUDLUSDDHEPIOQA-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.47
Rot. Bonds4

About 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile

2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile (PubChem CID 63648622) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile
PubChem CID63648622
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile
SMILESC=CCNC(C#N)c1ccc(C)c(F)c1
InChIInChI=1S/C12H13FN2/c1-3-6-15-12(8-14)10-5-4-9(2)11(13)7-10/h3-5,7,12,15H,1,6H2,2H3
InChIKeyUDLUSDDHEPIOQA-UHFFFAOYSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-2-(prop-2-enylamino)acetonitrile
CID 62354655
2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648620
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582
(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile (CID 63648622) is 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile is C=CCNC(C#N)c1ccc(C)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile?
The InChIKey is UDLUSDDHEPIOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-3-6-15-12(8-14)10-5-4-9(2)11(13)7-10/h3-5,7,12,15H,1,6H2,2H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile?
2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile is sourced from PubChem (CID 63648622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).