2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene

C17H13F7O — CID 90179440

IUPAC2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C17H13F7O/c1-2-3-10-4-6-11(7-5-10)12-8-13(18)15(14(19)9-12)16(20,21)25-17(22,23)24/h4-9H,2-3H2,1H3
InChIKeyVRBKPJMNJBKELP-UHFFFAOYSA-N
MW366.28 g/mol
LogP6.17
Rot. Bonds5

About 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene

2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene (PubChem CID 90179440) has the molecular formula C17H13F7O and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
PubChem CID90179440
Molecular FormulaC17H13F7O
Molecular Weight366.28 g/mol
Exact Mass366.09
IUPAC Name2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C17H13F7O/c1-2-3-10-4-6-11(7-5-10)12-8-13(18)15(14(19)9-12)16(20,21)25-17(22,23)24/h4-9H,2-3H2,1H3
InChIKeyVRBKPJMNJBKELP-UHFFFAOYSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-(4-propylphenyl)ethyl]benzene
CID 90179530
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90179625
5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180290
5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180015
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90180205
5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180139
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-6-propylnaphthalene
CID 90180260
2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 90180081
2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90293769

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The IUPAC name of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene (CID 90179440) is 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene.
What is the SMILES notation for 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The canonical SMILES for 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C(F)(F)OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The InChIKey is VRBKPJMNJBKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7O/c1-2-3-10-4-6-11(7-5-10)12-8-13(18)15(14(19)9-12)16(20,21)25-17(22,23)24/h4-9H,2-3H2,1H3.
What are the key properties of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene has a molecular weight of 366.28 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 90179440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).