(3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile

C9H9F3N2 — CID 170619247

IUPAC(3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C(=C)F)C(N)C(F)F
InChIInChI=1S/C9H9F3N2/c1-5(4-13)3-7(6(2)10)8(14)9(11)12/h3,8-9H,1-2,14H2/b7-3+
InChIKeyNMRHCJQQANXBHO-XVNBXDOJSA-N
MW202.18 g/mol
LogP2.07
Rot. Bonds4

About (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile

(3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile (PubChem CID 170619247) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile
PubChem CID170619247
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name(3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C(=C)F)C(N)C(F)F
InChIInChI=1S/C9H9F3N2/c1-5(4-13)3-7(6(2)10)8(14)9(11)12/h3,8-9H,1-2,14H2/b7-3+
InChIKeyNMRHCJQQANXBHO-XVNBXDOJSA-N
XLogP2.07
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile (CID 170619247) is (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C(\C(=C)F)C(N)C(F)F.
What is the InChIKey of (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is NMRHCJQQANXBHO-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-5(4-13)3-7(6(2)10)8(14)9(11)12/h3,8-9H,1-2,14H2/b7-3+.
What are the key properties of (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile?
(3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 202.18 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(1-amino-2,2-difluoroethyl)-5-fluoro-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 170619247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).