5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene

C12H13ClF2O — CID 116841694

IUPAC5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Cl)cc1C(F)(F)C1CC1
InChIInChI=1S/C12H13ClF2O/c1-7-5-9(13)6-10(11(7)16-2)12(14,15)8-3-4-8/h5-6,8H,3-4H2,1-2H3
InChIKeyQGJOONBCHMQHGO-UHFFFAOYSA-N
MW246.68 g/mol
LogP4.16
Rot. Bonds3

About 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene

5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene (PubChem CID 116841694) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene
PubChem CID116841694
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Cl)cc1C(F)(F)C1CC1
InChIInChI=1S/C12H13ClF2O/c1-7-5-9(13)6-10(11(7)16-2)12(14,15)8-3-4-8/h5-6,8H,3-4H2,1-2H3
InChIKeyQGJOONBCHMQHGO-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
CID 116866596
3-[difluoro-(2-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 116838895
2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 82293509
2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropan-1-ol
CID 82288338
2-[cyclopropyl(difluoro)methyl]-1-methoxy-4-methylbenzene
CID 116841637
5-chloro-1-fluoro-2-methoxy-3-(trifluoromethyl)benzene
CID 171001774
2-(5-chloro-2-methoxy-3-methylphenyl)oxirane
CID 82282158
2-chloro-4-[cyclopropyl(difluoro)methyl]-1-methoxybenzene
CID 116841642
3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine
CID 116839056
N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]cyclopropanamine
CID 96661815
3-[(5-chloro-2-methoxy-3-methylphenyl)methyl]azetidine
CID 82287755
(5-chloro-2-methoxy-3-methylphenyl)-hydrazinylmethanamine
CID 116947459

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene?
The IUPAC name of 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene (CID 116841694) is 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene.
What is the SMILES notation for 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene?
The canonical SMILES for 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene is COc1c(C)cc(Cl)cc1C(F)(F)C1CC1.
What is the InChIKey of 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene?
The InChIKey is QGJOONBCHMQHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c1-7-5-9(13)6-10(11(7)16-2)12(14,15)8-3-4-8/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene?
5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene has a molecular weight of 246.68 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene is sourced from PubChem (CID 116841694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).