tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate

C19H19F4NO4 — CID 71084549

IUPACtert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(O)c1cccc(O)c1F
InChIInChI=1S/C19H19F4NO4/c1-18(2,3)28-17(27)24-13-8-7-10(19(21,22)23)9-12(13)16(26)11-5-4-6-14(25)15(11)20/h4-9,16,25-26H,1-3H3,(H,24,27)
InChIKeyAALCUVPGZHYONF-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 71084549) has the molecular formula C19H19F4NO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID71084549
Molecular FormulaC19H19F4NO4
Molecular Weight401.36 g/mol
Exact Mass401.13
IUPAC Nametert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(O)c1cccc(O)c1F
InChIInChI=1S/C19H19F4NO4/c1-18(2,3)28-17(27)24-13-8-7-10(19(21,22)23)9-12(13)16(26)11-5-4-6-14(25)15(11)20/h4-9,16,25-26H,1-3H3,(H,24,27)
InChIKeyAALCUVPGZHYONF-UHFFFAOYSA-N
XLogP4.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
CID 172603488
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 70159348
methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
CID 155718015
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 60557557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate (CID 71084549) is tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(O)c1cccc(O)c1F.
What is the InChIKey of tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is AALCUVPGZHYONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO4/c1-18(2,3)28-17(27)24-13-8-7-10(19(21,22)23)9-12(13)16(26)11-5-4-6-14(25)15(11)20/h4-9,16,25-26H,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 401.36 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 71084549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).