1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene

C16H14F4 — CID 54565762

IUPAC1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCC(C)c1cccc(F)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F4/c1-10(2)13-4-3-5-14(17)15(13)11-6-8-12(9-7-11)16(18,19)20/h3-10H,1-2H3
InChIKeyXMRFJTGDTCRYCV-UHFFFAOYSA-N
MW282.28 g/mol
LogP5.63
Rot. Bonds2

About 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene

1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 54565762) has the molecular formula C16H14F4 and a molecular weight of 282.28 g/mol. Its IUPAC name is 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID54565762
Molecular FormulaC16H14F4
Molecular Weight282.28 g/mol
Exact Mass282.10
IUPAC Name1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCC(C)c1cccc(F)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F4/c1-10(2)13-4-3-5-14(17)15(13)11-6-8-12(9-7-11)16(18,19)20/h3-10H,1-2H3
InChIKeyXMRFJTGDTCRYCV-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.28
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene (CID 54565762) is 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene is CC(C)c1cccc(F)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is XMRFJTGDTCRYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4/c1-10(2)13-4-3-5-14(17)15(13)11-6-8-12(9-7-11)16(18,19)20/h3-10H,1-2H3.
What are the key properties of 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene?
1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 282.28 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 54565762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).