4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C12H14ClF3N2 — CID 79955030

IUPAC4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)CCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C12H14ClF3N2/c13-11-8-4-2-1-3-5-9(8)17-10(18-11)6-7-12(14,15)16/h1-7H2
InChIKeySTSXQSJRTZCOME-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.89
Rot. Bonds2

About 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 79955030) has the molecular formula C12H14ClF3N2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID79955030
Molecular FormulaC12H14ClF3N2
Molecular Weight278.70 g/mol
Exact Mass278.08
IUPAC Name4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)CCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C12H14ClF3N2/c13-11-8-4-2-1-3-5-9(8)17-10(18-11)6-7-12(14,15)16/h1-7H2
InChIKeySTSXQSJRTZCOME-UHFFFAOYSA-N
XLogP3.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 79955030) is 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is FC(F)(F)CCc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is STSXQSJRTZCOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2/c13-11-8-4-2-1-3-5-9(8)17-10(18-11)6-7-12(14,15)16/h1-7H2.
What are the key properties of 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 278.70 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 79955030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).