2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate

C15H13F3N2O2 — CID 47092192

IUPAC2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)OCC(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)10-22-14(21)20-13-3-1-11(2-4-13)9-12-5-7-19-8-6-12/h1-8H,9-10H2,(H,20,21)
InChIKeyNBICNOQXRGTTFA-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.78
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate

2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate (PubChem CID 47092192) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate
PubChem CID47092192
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)OCC(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)10-22-14(21)20-13-3-1-11(2-4-13)9-12-5-7-19-8-6-12/h1-8H,9-10H2,(H,20,21)
InChIKeyNBICNOQXRGTTFA-UHFFFAOYSA-N
XLogP3.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
pyridin-4-ylmethyl N-(4-fluorophenyl)carbamate
CID 21001
2-amino-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 110460952
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
2,2-dimethyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 2995900
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
2,2,2-trifluoroethyl N-(4-ethylsulfonylphenyl)carbamate
CID 65173666
N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
[4-(trifluoromethyl)phenyl]methyl N-(4-hydroxyphenyl)carbamate
CID 101044688
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate (CID 47092192) is 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate is O=C(Nc1ccc(Cc2ccncc2)cc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate?
The InChIKey is NBICNOQXRGTTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)10-22-14(21)20-13-3-1-11(2-4-13)9-12-5-7-19-8-6-12/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate has a molecular weight of 310.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate is sourced from PubChem (CID 47092192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).