tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid

C19H18F4N2O3 — CID 155299190

IUPACtert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18F4N2O3/c1-18(2,3)25(17(27)28)13-7-8-15(20)14(10-13)16(26)24-12-6-4-5-11(9-12)19(21,22)23/h4-10H,1-3H3,(H,24,26)(H,27,28)
InChIKeyIIJPJBURXWVKMG-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid

tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid (PubChem CID 155299190) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid
PubChem CID155299190
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Nametert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18F4N2O3/c1-18(2,3)25(17(27)28)13-7-8-15(20)14(10-13)16(26)24-12-6-4-5-11(9-12)19(21,22)23/h4-10H,1-3H3,(H,24,26)(H,27,28)
InChIKeyIIJPJBURXWVKMG-UHFFFAOYSA-N
XLogP5.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid
CID 170161493
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
2,3,4,5-tetrafluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4542565
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2319650
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3487348
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
N'-(2,6-difluorophenyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501381
2-fluoro-N-[3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 169308185
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid (CID 155299190) is tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid?
The InChIKey is IIJPJBURXWVKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-18(2,3)25(17(27)28)13-7-8-15(20)14(10-13)16(26)24-12-6-4-5-11(9-12)19(21,22)23/h4-10H,1-3H3,(H,24,26)(H,27,28).
What are the key properties of tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid?
tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid has a molecular weight of 398.36 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 155299190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).