3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane

C14H16F2 — CID 177192868

IUPAC3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane
SMILESCc1c(C2CCC3CC3C2)ccc(F)c1F
InChIInChI=1S/C14H16F2/c1-8-12(4-5-13(15)14(8)16)10-3-2-9-6-11(9)7-10/h4-5,9-11H,2-3,6-7H2,1H3
InChIKeyLTUPFKLSRICRFH-UHFFFAOYSA-N
MW222.28 g/mol
LogP4.18
Rot. Bonds1

About 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane

3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane (PubChem CID 177192868) has the molecular formula C14H16F2 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane
PubChem CID177192868
Molecular FormulaC14H16F2
Molecular Weight222.28 g/mol
Exact Mass222.12
IUPAC Name3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane
SMILESCc1c(C2CCC3CC3C2)ccc(F)c1F
InChIInChI=1S/C14H16F2/c1-8-12(4-5-13(15)14(8)16)10-3-2-9-6-11(9)7-10/h4-5,9-11H,2-3,6-7H2,1H3
InChIKeyLTUPFKLSRICRFH-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
3-(3-fluoro-2-methylphenyl)cyclopentan-1-amine
CID 130045679
2-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867990
1,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649638
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
2-ethenyl-6-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870002
2-(4-ethenylcyclohexyl)-6-(2-fluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869567
2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868531
2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene
CID 141299255
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053
3-[4-(2,3-difluorophenyl)cyclohexyl]cyclobutan-1-one
CID 59346077

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane?
The IUPAC name of 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane (CID 177192868) is 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane?
The canonical SMILES for 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane is Cc1c(C2CCC3CC3C2)ccc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane?
The InChIKey is LTUPFKLSRICRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2/c1-8-12(4-5-13(15)14(8)16)10-3-2-9-6-11(9)7-10/h4-5,9-11H,2-3,6-7H2,1H3.
What are the key properties of 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane?
3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane has a molecular weight of 222.28 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methylphenyl)bicyclo[4.1.0]heptane is sourced from PubChem (CID 177192868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).