(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate

C17H13F6NO3 — CID 2740463

IUPAC(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)OC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F6NO3/c18-16(19,20)14(10-11-4-2-1-3-5-11)26-15(25)24-12-6-8-13(9-7-12)27-17(21,22)23/h1-9,14H,10H2,(H,24,25)
InChIKeyZOMGMNPURQWZPP-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.31
Rot. Bonds5

About (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate

(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 2740463) has the molecular formula C17H13F6NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID2740463
Molecular FormulaC17H13F6NO3
Molecular Weight393.28 g/mol
Exact Mass393.08
IUPAC Name(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)OC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F6NO3/c18-16(19,20)14(10-11-4-2-1-3-5-11)26-15(25)24-12-6-8-13(9-7-12)27-17(21,22)23/h1-9,14H,10H2,(H,24,25)
InChIKeyZOMGMNPURQWZPP-UHFFFAOYSA-N
XLogP5.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
(2R)-2-phenyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 7957205
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
(2R)-2,3,3,3-tetrafluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2316804
(1-benzylpyrrolidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 53235333
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate (CID 2740463) is (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate is O=C(Nc1ccc(OC(F)(F)F)cc1)OC(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is ZOMGMNPURQWZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO3/c18-16(19,20)14(10-11-4-2-1-3-5-11)26-15(25)24-12-6-8-13(9-7-12)27-17(21,22)23/h1-9,14H,10H2,(H,24,25).
What are the key properties of (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 393.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 2740463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).