4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine

C18H13ClF4N2 — CID 89358003

IUPAC4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
SMILESC=C/C=C\C(F)=C(/C)c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H13ClF4N2/c1-3-4-9-14(20)11(2)15-10-16(19)25-17(24-15)12-7-5-6-8-13(12)18(21,22)23/h3-10H,1H2,2H3/b9-4-,14-11-
InChIKeyVSHGHFUHQZXZBN-ZWFPSRGRSA-N
MW368.76 g/mol
LogP6.26
Rot. Bonds4

About 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine

4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 89358003) has the molecular formula C18H13ClF4N2 and a molecular weight of 368.76 g/mol. Its IUPAC name is 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
PubChem CID89358003
Molecular FormulaC18H13ClF4N2
Molecular Weight368.76 g/mol
Exact Mass368.07
IUPAC Name4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
SMILESC=C/C=C\C(F)=C(/C)c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H13ClF4N2/c1-3-4-9-14(20)11(2)15-10-16(19)25-17(24-15)12-7-5-6-8-13(12)18(21,22)23/h3-10H,1H2,2H3/b9-4-,14-11-
InChIKeyVSHGHFUHQZXZBN-ZWFPSRGRSA-N
XLogP6.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.76
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4993
CID 4993
CID 77338
CID 77338
CID 240802
CID 240802
CID 134531
CID 134531
CID 598255
CID 598255
CID 582041
CID 582041
CID 10060600
CID 10060600
CID 13926968
CID 13926968
CID 23423608
CID 23423608
CID 46882093
CID 46882093
CID 951413
CID 951413
CID 134621
CID 134621

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine (CID 89358003) is 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine is C=C/C=C\C(F)=C(/C)c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is VSHGHFUHQZXZBN-ZWFPSRGRSA-N. The full InChI is InChI=1S/C18H13ClF4N2/c1-3-4-9-14(20)11(2)15-10-16(19)25-17(24-15)12-7-5-6-8-13(12)18(21,22)23/h3-10H,1H2,2H3/b9-4-,14-11-.
What are the key properties of 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 368.76 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 89358003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).