1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid

C14H11F2NOS — CID 175606865

IUPAC1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid
SMILESCOc1ccccc1-c1c(F)cccc1F.N=C=S
InChIInChI=1S/C13H10F2O.CHNS/c1-16-12-8-3-2-5-9(12)13-10(14)6-4-7-11(13)15;2-1-3/h2-8H,1H3;2H
InChIKeyBJONTLADTWDPQY-UHFFFAOYSA-N
MW279.31 g/mol
LogP4.31
Rot. Bonds2

About 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid

1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid (PubChem CID 175606865) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid.

Molecular Properties

Compound Name1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid
PubChem CID175606865
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid
SMILESCOc1ccccc1-c1c(F)cccc1F.N=C=S
InChIInChI=1S/C13H10F2O.CHNS/c1-16-12-8-3-2-5-9(12)13-10(14)6-4-7-11(13)15;2-1-3/h2-8H,1H3;2H
InChIKeyBJONTLADTWDPQY-UHFFFAOYSA-N
XLogP4.31
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2-(2-fluorophenyl)-3-methoxybenzene
CID 46312197
1,2-difluoro-3-(2-methoxyphenyl)benzene
CID 57230342
2-fluoro-1-(2-methoxyphenyl)-4-methylbenzene
CID 155698567
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
2-(2,6-dimethoxyphenyl)-6-fluoroaniline
CID 107602899
2-(2-fluorophenyl)benzene-1,3-diol;2-(2-fluorophenyl)-1,3-dimethoxybenzene
CID 159382015
1,2-difluoro-3-(2-methoxy-5-methylphenyl)benzene
CID 119008947
2,3-difluoro-1,4-bis(2-methoxyphenyl)benzene
CID 58004087
carbon dioxide;1-fluoro-2-methoxybenzene
CID 159972007
5-(2-fluoro-6-methoxyphenyl)-3-(2-fluorophenyl)-1H-pyrazole
CID 134329207
magnesium;1-fluoro-2-methoxybenzene;hydride
CID 174440812
4-(2-fluorophenyl)-2,3,5-tris(2-methoxyphenyl)pyridine
CID 174290369

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid?
The IUPAC name of 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid (CID 175606865) is 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid.
What is the SMILES notation for 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid?
The canonical SMILES for 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid is COc1ccccc1-c1c(F)cccc1F.N=C=S.
What is the InChIKey of 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid?
The InChIKey is BJONTLADTWDPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O.CHNS/c1-16-12-8-3-2-5-9(12)13-10(14)6-4-7-11(13)15;2-1-3/h2-8H,1H3;2H.
What are the key properties of 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid?
1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid has a molecular weight of 279.31 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid is sourced from PubChem (CID 175606865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).