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

C17H15F5O — CID 70299409

IUPAC1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene
SMILESFC(F)Oc1ccc(-c2cccc(CCCC(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F5O/c18-16(19)23-15-8-6-13(7-9-15)14-5-1-3-12(11-14)4-2-10-17(20,21)22/h1,3,5-9,11,16H,2,4,10H2
InChIKeyMQNLZXQOPQWWAQ-UHFFFAOYSA-N
MW330.30 g/mol
LogP5.84
Rot. Bonds6

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

1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene (PubChem CID 70299409) has the molecular formula C17H15F5O and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene
PubChem CID70299409
Molecular FormulaC17H15F5O
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene
SMILESFC(F)Oc1ccc(-c2cccc(CCCC(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F5O/c18-16(19)23-15-8-6-13(7-9-15)14-5-1-3-12(11-14)4-2-10-17(20,21)22/h1,3,5-9,11,16H,2,4,10H2
InChIKeyMQNLZXQOPQWWAQ-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.30
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene
CID 67577392
1-(difluoromethoxy)-4-(3-propylphenyl)benzene
CID 67565840
1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
CID 59790322
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
CID 70822444
3-[3-(4-methoxyphenyl)phenyl]propan-1-ol
CID 69415328
1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
CID 21269645
2-(4,4,4-trifluorobutyl)naphthalene
CID 91307122
1-phenyl-3-(3-phenylpropyl)benzene
CID 153492299

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene (CID 70299409) is 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene is FC(F)Oc1ccc(-c2cccc(CCCC(F)(F)F)c2)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene?
The InChIKey is MQNLZXQOPQWWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5O/c18-16(19)23-15-8-6-13(7-9-15)14-5-1-3-12(11-14)4-2-10-17(20,21)22/h1,3,5-9,11,16H,2,4,10H2.
What are the key properties of 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene?
1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene has a molecular weight of 330.30 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene is sourced from PubChem (CID 70299409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).