(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile

C10H6ClF2NO — CID 97301480

IUPAC(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C=C(/Cl)c1cccc(OC(F)F)c1
InChIInChI=1S/C10H6ClF2NO/c11-9(4-5-14)7-2-1-3-8(6-7)15-10(12)13/h1-4,6,10H/b9-4+
InChIKeyIRDROZQKDACOBB-RUDMXATFSA-N
MW229.61 g/mol
LogP3.39
Rot. Bonds3

About (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile

(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 97301480) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID97301480
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C=C(/Cl)c1cccc(OC(F)F)c1
InChIInChI=1S/C10H6ClF2NO/c11-9(4-5-14)7-2-1-3-8(6-7)15-10(12)13/h1-4,6,10H/b9-4+
InChIKeyIRDROZQKDACOBB-RUDMXATFSA-N
XLogP3.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235
1-(difluoromethoxy)-3-prop-1-en-2-ylbenzene
CID 171472865
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
3-(difluoromethoxy)benzonitrile
CID 2736988
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
(Z)-4-[3-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971224
N-(1-cyanopropan-2-yl)-3-(difluoromethoxy)benzamide
CID 55032759
3-[3-(difluoromethoxy)phenyl]but-2-en-1-amine
CID 76996884
2-chloro-N'-[3-(difluoromethoxy)benzoyl]benzohydrazide
CID 35929254
methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 89262443
2-chloro-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 146008921

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile (CID 97301480) is (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile is N#C/C=C(/Cl)c1cccc(OC(F)F)c1.
What is the InChIKey of (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is IRDROZQKDACOBB-RUDMXATFSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c11-9(4-5-14)7-2-1-3-8(6-7)15-10(12)13/h1-4,6,10H/b9-4+.
What are the key properties of (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile?
(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 229.61 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 97301480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).