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

C16H16ClFN2 — CID 63350942

IUPAC4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFc1ccccc1Cc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C16H16ClFN2/c17-16-12-7-2-1-3-9-14(12)19-15(20-16)10-11-6-4-5-8-13(11)18/h4-6,8H,1-3,7,9-10H2
InChIKeyIGZXDHGPTUCVPS-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.13
Rot. Bonds2

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

4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63350942) has the molecular formula C16H16ClFN2 and a molecular weight of 290.77 g/mol. Its IUPAC name is 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63350942
Molecular FormulaC16H16ClFN2
Molecular Weight290.77 g/mol
Exact Mass290.10
IUPAC Name4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFc1ccccc1Cc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C16H16ClFN2/c17-16-12-7-2-1-3-9-14(12)19-15(20-16)10-11-6-4-5-8-13(11)18/h4-6,8H,1-3,7,9-10H2
InChIKeyIGZXDHGPTUCVPS-UHFFFAOYSA-N
XLogP4.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63350942) is 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Fc1ccccc1Cc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is IGZXDHGPTUCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2/c17-16-12-7-2-1-3-9-14(12)19-15(20-16)10-11-6-4-5-8-13(11)18/h4-6,8H,1-3,7,9-10H2.
What are the key properties of 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 290.77 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63350942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).