(4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C18H15F6NO2 — CID 598390

IUPAC(4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(-c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H15F6NO2/c1-2-16(17(19,20)21,18(22,23)24)25-15(26)27-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,25,26)
InChIKeyQDFUUXJABWBOIY-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.72
Rot. Bonds4

About (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

(4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 598390) has the molecular formula C18H15F6NO2 and a molecular weight of 391.31 g/mol. Its IUPAC name is (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name(4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID598390
Molecular FormulaC18H15F6NO2
Molecular Weight391.31 g/mol
Exact Mass391.10
IUPAC Name(4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(-c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H15F6NO2/c1-2-16(17(19,20)21,18(22,23)24)25-15(26)27-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,25,26)
InChIKeyQDFUUXJABWBOIY-UHFFFAOYSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 598390) is (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)Oc1ccc(-c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is QDFUUXJABWBOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO2/c1-2-16(17(19,20)21,18(22,23)24)25-15(26)27-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,25,26).
What are the key properties of (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
(4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 391.31 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 598390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).