5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

C14H17ClF2 — CID 79732110

IUPAC5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCc1c(F)cc(F)c2c1C(Cl)CC(C)(C)CC2
InChIInChI=1S/C14H17ClF2/c1-8-11(16)6-12(17)9-4-5-14(2,3)7-10(15)13(8)9/h6,10H,4-5,7H2,1-3H3
InChIKeyAEIKUHHDMHDGCX-UHFFFAOYSA-N
MW258.74 g/mol
LogP4.92
Rot. Bonds

About 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 79732110) has the molecular formula C14H17ClF2 and a molecular weight of 258.74 g/mol. Its IUPAC name is 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
PubChem CID79732110
Molecular FormulaC14H17ClF2
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCc1c(F)cc(F)c2c1C(Cl)CC(C)(C)CC2
InChIInChI=1S/C14H17ClF2/c1-8-11(16)6-12(17)9-4-5-14(2,3)7-10(15)13(8)9/h6,10H,4-5,7H2,1-3H3
InChIKeyAEIKUHHDMHDGCX-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (CID 79732110) is 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is Cc1c(F)cc(F)c2c1C(Cl)CC(C)(C)CC2.
What is the InChIKey of 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is AEIKUHHDMHDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2/c1-8-11(16)6-12(17)9-4-5-14(2,3)7-10(15)13(8)9/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 258.74 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 79732110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).