1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene

C18H19F3O — CID 91254497

IUPAC1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCC(C)c1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19F3O/c1-3-6-13(2)16-7-4-5-8-17(16)14-9-11-15(12-10-14)22-18(19,20)21/h4-5,7-13H,3,6H2,1-2H3
InChIKeyXMXIINSDJRXKSG-UHFFFAOYSA-N
MW308.34 g/mol
LogP6.16
Rot. Bonds5

About 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene

1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 91254497) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID91254497
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCC(C)c1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19F3O/c1-3-6-13(2)16-7-4-5-8-17(16)14-9-11-15(12-10-14)22-18(19,20)21/h4-5,7-13H,3,6H2,1-2H3
InChIKeyXMXIINSDJRXKSG-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622478
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 170885673
2-[4-(trifluoromethoxy)phenyl]hexan-3-amine
CID 83048255
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 107892620
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134625614
1-(2-methylpropyl)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118833201

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene (CID 91254497) is 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene is CCCC(C)c1ccccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is XMXIINSDJRXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-3-6-13(2)16-7-4-5-8-17(16)14-9-11-15(12-10-14)22-18(19,20)21/h4-5,7-13H,3,6H2,1-2H3.
What are the key properties of 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene?
1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 308.34 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 91254497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).