pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate

C14H11F3N2O2 — CID 901058

IUPACpyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)OCc1ccncc1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)11-2-1-3-12(8-11)19-13(20)21-9-10-4-6-18-7-5-10/h1-8H,9H2,(H,19,20)
InChIKeyJGMFUVUBDIBMAQ-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.85
Rot. Bonds3

About pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate

pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 901058) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID901058
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namepyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)OCc1ccncc1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)11-2-1-3-12(8-11)19-13(20)21-9-10-4-6-18-7-5-10/h1-8H,9H2,(H,19,20)
InChIKeyJGMFUVUBDIBMAQ-UHFFFAOYSA-N
XLogP3.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Isoquinoline deriv., 31a
CID 10472785
benzyl N-pyridin-3-ylcarbamate
CID 4323589
Pyridin-2-ylmethyl phenylcarbamate
CID 658831
4-Methylbenzyl (3-pyridinylmethyl)carbamate
CID 1500306
N-[(1-Cbz-4-piperidyl)methyl]pyridin-4-amine
CID 9797385
Benzyl pyridin-4-ylcarbamate
CID 4323925
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoropyridin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 134542328
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543346
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543455
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543549
Carbamic acid, isopropyl-, 4-pyridylmethyl ester
CID 20999
CARBANILIC ACID, p-METHYL-, 4-PYRIDYLMETHYL ESTER
CID 21000

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 901058) is pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JGMFUVUBDIBMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)11-2-1-3-12(8-11)19-13(20)21-9-10-4-6-18-7-5-10/h1-8H,9H2,(H,19,20).
What are the key properties of pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate?
pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 296.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 901058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).