1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene

C19H20F6O — CID 170570602

IUPAC1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene
SMILESCC(C)Cc1c(F)cccc1F.CC(C)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H12F2.C9H8F4O/c1-7(2)6-8-9(11)4-3-5-10(8)12;1-4(2)14-9-7(12)5(10)3-6(11)8(9)13/h3-5,7H,6H2,1-2H3;3-4H,1-2H3
InChIKeyBFJFBJGEUVDXEN-UHFFFAOYSA-N
MW378.36 g/mol
LogP6.19
Rot. Bonds4

About 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene

1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene (PubChem CID 170570602) has the molecular formula C19H20F6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene
PubChem CID170570602
Molecular FormulaC19H20F6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene
SMILESCC(C)Cc1c(F)cccc1F.CC(C)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H12F2.C9H8F4O/c1-7(2)6-8-9(11)4-3-5-10(8)12;1-4(2)14-9-7(12)5(10)3-6(11)8(9)13/h3-5,7H,6H2,1-2H3;3-4H,1-2H3
InChIKeyBFJFBJGEUVDXEN-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
2-(3-bromo-2-methylpropyl)-1,3-difluorobenzene
CID 64671779
[1-(2,6-difluorophenyl)-3-propan-2-yloxypropan-2-yl]hydrazine
CID 105323657
1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene
CID 13411834
1-(2,6-difluorophenyl)butane-2,3-diol
CID 103452859
1-(3,4-difluoro-2-propan-2-yloxyphenyl)-N-methylmethanamine
CID 83886577
3-[(2-chloro-6-fluorophenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 112813104
2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
CID 114934926
1,3-difluoro-2-(2-methylhex-3-ynyl)benzene
CID 83925394
1-(2,6-difluorophenyl)-N-propan-2-ylpropan-2-amine
CID 60942715
3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde
CID 2765808

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene?
The IUPAC name of 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene (CID 170570602) is 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene.
What is the SMILES notation for 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene?
The canonical SMILES for 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene is CC(C)Cc1c(F)cccc1F.CC(C)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene?
The InChIKey is BFJFBJGEUVDXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.C9H8F4O/c1-7(2)6-8-9(11)4-3-5-10(8)12;1-4(2)14-9-7(12)5(10)3-6(11)8(9)13/h3-5,7H,6H2,1-2H3;3-4H,1-2H3.
What are the key properties of 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene?
1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene has a molecular weight of 378.36 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene is sourced from PubChem (CID 170570602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).