2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene

C14H8ClF5O — CID 63430465

IUPAC2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Cl)c2ccccc2OC(F)F)c(F)c1
InChIInChI=1S/C14H8ClF5O/c15-13(12-9(17)5-7(16)6-10(12)18)8-3-1-2-4-11(8)21-14(19)20/h1-6,13-14H
InChIKeyBULPAGIRQXFTAG-UHFFFAOYSA-N
MW322.66 g/mol
LogP5.03
Rot. Bonds4

About 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene

2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene (PubChem CID 63430465) has the molecular formula C14H8ClF5O and a molecular weight of 322.66 g/mol. Its IUPAC name is 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene
PubChem CID63430465
Molecular FormulaC14H8ClF5O
Molecular Weight322.66 g/mol
Exact Mass322.02
IUPAC Name2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Cl)c2ccccc2OC(F)F)c(F)c1
InChIInChI=1S/C14H8ClF5O/c15-13(12-9(17)5-7(16)6-10(12)18)8-3-1-2-4-11(8)21-14(19)20/h1-6,13-14H
InChIKeyBULPAGIRQXFTAG-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.66
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,4-difluorobenzene
CID 61084727
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935
3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
CID 55199092
1-(difluoromethoxy)-2,4-difluorobenzene
CID 18344090
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463
3-chloro-2-[chloro-[2-(difluoromethoxy)phenyl]methyl]thiophene
CID 80530289
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43192576
1-[2-(difluoromethoxy)phenyl]-2-methylpropan-1-ol
CID 63894804
1-chloro-2-[2-chloro-2-[2-(difluoromethoxy)phenyl]ethyl]-3-fluorobenzene
CID 63518476
(2,5-dichlorophenyl)-[2-(difluoromethoxy)phenyl]methanamine
CID 43344658
2-(difluoromethoxy)-1,3-difluoro-5-[4-(2,4,6-trifluorophenyl)phenyl]benzene
CID 18344232
2-chloro-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-fluoroaniline
CID 43150484

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene (CID 63430465) is 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene is Fc1cc(F)c(C(Cl)c2ccccc2OC(F)F)c(F)c1.
What is the InChIKey of 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene?
The InChIKey is BULPAGIRQXFTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5O/c15-13(12-9(17)5-7(16)6-10(12)18)8-3-1-2-4-11(8)21-14(19)20/h1-6,13-14H.
What are the key properties of 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene?
2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene has a molecular weight of 322.66 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 63430465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).