(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile

C9H4ClF2N — CID 43155445

IUPAC(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\Cl)c1cc(F)ccc1F
InChIInChI=1S/C9H4ClF2N/c10-8(3-4-13)7-5-6(11)1-2-9(7)12/h1-3,5H/b8-3-
InChIKeyPVVUMYATNXFHCK-BAQGIRSFSA-N
MW199.59 g/mol
LogP3.07
Rot. Bonds1

About (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile

(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile (PubChem CID 43155445) has the molecular formula C9H4ClF2N and a molecular weight of 199.59 g/mol. Its IUPAC name is (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
PubChem CID43155445
Molecular FormulaC9H4ClF2N
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\Cl)c1cc(F)ccc1F
InChIInChI=1S/C9H4ClF2N/c10-8(3-4-13)7-5-6(11)1-2-9(7)12/h1-3,5H/b8-3-
InChIKeyPVVUMYATNXFHCK-BAQGIRSFSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
CID 76986065
(Z)-3-chloro-3-(3-chloro-4-fluorophenyl)prop-2-enenitrile
CID 82879399
3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
CID 76922610
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922437
(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
CID 107954598
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
CID 79217951
potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 53488056
(Z)-3-chloro-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 43155466
3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
1-(2,5-difluorophenyl)ethanethione
CID 143795171
(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 43155465
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile (CID 43155445) is (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile is N#C/C=C(\Cl)c1cc(F)ccc1F.
What is the InChIKey of (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile?
The InChIKey is PVVUMYATNXFHCK-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H4ClF2N/c10-8(3-4-13)7-5-6(11)1-2-9(7)12/h1-3,5H/b8-3-.
What are the key properties of (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile?
(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile has a molecular weight of 199.59 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 43155445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).