1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene

C16H16F2O — CID 59931437

IUPAC1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
SMILESCc1c(F)cc(OCCCc2ccccc2)cc1F
InChIInChI=1S/C16H16F2O/c1-12-15(17)10-14(11-16(12)18)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyNETWXUZAKANHES-UHFFFAOYSA-N
MW262.30 g/mol
LogP4.28
Rot. Bonds5

About 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene

1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene (PubChem CID 59931437) has the molecular formula C16H16F2O and a molecular weight of 262.30 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
PubChem CID59931437
Molecular FormulaC16H16F2O
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
SMILESCc1c(F)cc(OCCCc2ccccc2)cc1F
InChIInChI=1S/C16H16F2O/c1-12-15(17)10-14(11-16(12)18)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyNETWXUZAKANHES-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-methyl-5-(3-phenoxypropyl)benzene
CID 59931472
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
1,3-difluoro-2-methyl-5-phenylmethoxybenzene;ethane
CID 142106571
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid
CID 81332568
2-(3-phenylpropoxy)naphthalene
CID 13432986
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene?
The IUPAC name of 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene (CID 59931437) is 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene.
What is the SMILES notation for 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene?
The canonical SMILES for 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene is Cc1c(F)cc(OCCCc2ccccc2)cc1F.
What is the InChIKey of 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene?
The InChIKey is NETWXUZAKANHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O/c1-12-15(17)10-14(11-16(12)18)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene?
1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene has a molecular weight of 262.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene is sourced from PubChem (CID 59931437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).