2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine

C27H41FN2O — CID 11144431

IUPAC2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(CC[C@@H](F)CCCCCC)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-5-7-9-10-12-20-31-26-21-29-27(30-22-26)24-17-14-23(15-18-24)16-19-25(28)13-11-8-6-4-2/h14-15,17-18,21-22,25H,3-13,16,19-20H2,1-2H3/t25-/m0/s1
InChIKeyOAGIZHKHGQHKGK-VWLOTQADSA-N
MW428.64 g/mol
LogP8.12
Rot. Bonds17

About 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine

2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine (PubChem CID 11144431) has the molecular formula C27H41FN2O and a molecular weight of 428.64 g/mol. Its IUPAC name is 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine
PubChem CID11144431
Molecular FormulaC27H41FN2O
Molecular Weight428.64 g/mol
Exact Mass428.32
IUPAC Name2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(CC[C@@H](F)CCCCCC)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-5-7-9-10-12-20-31-26-21-29-27(30-22-26)24-17-14-23(15-18-24)16-19-25(28)13-11-8-6-4-2/h14-15,17-18,21-22,25H,3-13,16,19-20H2,1-2H3/t25-/m0/s1
InChIKeyOAGIZHKHGQHKGK-VWLOTQADSA-N
XLogP8.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine?
The IUPAC name of 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine (CID 11144431) is 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2ccc(CC[C@@H](F)CCCCCC)cc2)nc1.
What is the InChIKey of 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine?
The InChIKey is OAGIZHKHGQHKGK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H41FN2O/c1-3-5-7-9-10-12-20-31-26-21-29-27(30-22-26)24-17-14-23(15-18-24)16-19-25(28)13-11-8-6-4-2/h14-15,17-18,21-22,25H,3-13,16,19-20H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine?
2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine has a molecular weight of 428.64 g/mol, XLogP of 8.12, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine is sourced from PubChem (CID 11144431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).