2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile

C11H8ClFN2 — CID 62355288

IUPAC2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H8ClFN2/c1-2-5-15-11(7-14)8-3-4-9(12)10(13)6-8/h1,3-4,6,11,15H,5H2
InChIKeyDBTVWTMUSTXTOU-UHFFFAOYSA-N
MW222.65 g/mol
LogP2.27
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile

2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 62355288) has the molecular formula C11H8ClFN2 and a molecular weight of 222.65 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID62355288
Molecular FormulaC11H8ClFN2
Molecular Weight222.65 g/mol
Exact Mass222.04
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H8ClFN2/c1-2-5-15-11(7-14)8-3-4-9(12)10(13)6-8/h1,3-4,6,11,15H,5H2
InChIKeyDBTVWTMUSTXTOU-UHFFFAOYSA-N
XLogP2.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 107995061
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile (CID 62355288) is 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is DBTVWTMUSTXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2/c1-2-5-15-11(7-14)8-3-4-9(12)10(13)6-8/h1,3-4,6,11,15H,5H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile?
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 222.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 62355288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).