2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate

C13H16F4N2O2 — CID 65168946

IUPAC2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
SMILESCC(C)N(C)c1ccc(NC(=O)OCC(F)(F)F)cc1F
InChIInChI=1S/C13H16F4N2O2/c1-8(2)19(3)11-5-4-9(6-10(11)14)18-12(20)21-7-13(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyNXLBTVMILQWERI-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.78
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate

2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate (PubChem CID 65168946) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
PubChem CID65168946
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
SMILESCC(C)N(C)c1ccc(NC(=O)OCC(F)(F)F)cc1F
InChIInChI=1S/C13H16F4N2O2/c1-8(2)19(3)11-5-4-9(6-10(11)14)18-12(20)21-7-13(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyNXLBTVMILQWERI-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-methylbutanamide
CID 79796549
(2S)-2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-methylpentanamide
CID 61173891
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
CID 61327848
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926029
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453091
2-(azetidin-3-yl)-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 64618160
2,2,2-trifluoroethyl N-[5-chloro-2-(dimethylamino)phenyl]carbamate
CID 65173264
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate (CID 65168946) is 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate is CC(C)N(C)c1ccc(NC(=O)OCC(F)(F)F)cc1F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate?
The InChIKey is NXLBTVMILQWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-8(2)19(3)11-5-4-9(6-10(11)14)18-12(20)21-7-13(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20).
What are the key properties of 2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate?
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate has a molecular weight of 308.28 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-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate is sourced from PubChem (CID 65168946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).