1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene

C17H16F4O — CID 67577392

IUPAC1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene
SMILESFC(F)CCCc1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H16F4O/c18-16(19)6-2-4-12-3-1-5-14(11-12)13-7-9-15(10-8-13)22-17(20)21/h1,3,5,7-11,16-17H,2,4,6H2
InChIKeyIHMVUOZQDSIRGW-UHFFFAOYSA-N
MW312.31 g/mol
LogP5.54
Rot. Bonds7

About 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene

1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene (PubChem CID 67577392) has the molecular formula C17H16F4O and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene
PubChem CID67577392
Molecular FormulaC17H16F4O
Molecular Weight312.31 g/mol
Exact Mass312.11
IUPAC Name1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene
SMILESFC(F)CCCc1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H16F4O/c18-16(19)6-2-4-12-3-1-5-14(11-12)13-7-9-15(10-8-13)22-17(20)21/h1,3,5,7-11,16-17H,2,4,6H2
InChIKeyIHMVUOZQDSIRGW-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.31
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene (CID 67577392) is 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene is FC(F)CCCc1cccc(-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene?
The InChIKey is IHMVUOZQDSIRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O/c18-16(19)6-2-4-12-3-1-5-14(11-12)13-7-9-15(10-8-13)22-17(20)21/h1,3,5,7-11,16-17H,2,4,6H2.
What are the key properties of 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene?
1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene has a molecular weight of 312.31 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene is sourced from PubChem (CID 67577392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).