4-(difluoromethyl)-2-fluoro-1-methylcycloheptane

C9H15F3 — CID 138475263

IUPAC4-(difluoromethyl)-2-fluoro-1-methylcycloheptane
SMILESCC1CCCC(C(F)F)CC1F
InChIInChI=1S/C9H15F3/c1-6-3-2-4-7(9(11)12)5-8(6)10/h6-9H,2-5H2,1H3
InChIKeyKBLWLZHJKJDMEO-UHFFFAOYSA-N
MW180.21 g/mol
LogP3.42
Rot. Bonds1

About 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane

4-(difluoromethyl)-2-fluoro-1-methylcycloheptane (PubChem CID 138475263) has the molecular formula C9H15F3 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane.

Molecular Properties

Compound Name4-(difluoromethyl)-2-fluoro-1-methylcycloheptane
PubChem CID138475263
Molecular FormulaC9H15F3
Molecular Weight180.21 g/mol
Exact Mass180.11
IUPAC Name4-(difluoromethyl)-2-fluoro-1-methylcycloheptane
SMILESCC1CCCC(C(F)F)CC1F
InChIInChI=1S/C9H15F3/c1-6-3-2-4-7(9(11)12)5-8(6)10/h6-9H,2-5H2,1H3
InChIKeyKBLWLZHJKJDMEO-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane?
The IUPAC name of 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane (CID 138475263) is 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane.
What is the SMILES notation for 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane?
The canonical SMILES for 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane is CC1CCCC(C(F)F)CC1F.
What is the InChIKey of 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane?
The InChIKey is KBLWLZHJKJDMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3/c1-6-3-2-4-7(9(11)12)5-8(6)10/h6-9H,2-5H2,1H3.
What are the key properties of 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane?
4-(difluoromethyl)-2-fluoro-1-methylcycloheptane has a molecular weight of 180.21 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-fluoro-1-methylcycloheptane is sourced from PubChem (CID 138475263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).