tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid

C16H21F3N2O4 — CID 66802303

IUPACtert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C(=O)NCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O4/c1-15(2,3)21(14(24)25)12(13(23)20-7-8-22)10-5-4-6-11(9-10)16(17,18)19/h4-6,9,12,22H,7-8H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyVPLHDKONSDYGNJ-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid

tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 66802303) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID66802303
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Nametert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C(=O)NCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O4/c1-15(2,3)21(14(24)25)12(13(23)20-7-8-22)10-5-4-6-11(9-10)16(17,18)19/h4-6,9,12,22H,7-8H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyVPLHDKONSDYGNJ-UHFFFAOYSA-N
XLogP2.63
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 71848431
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 67033692
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
tert-butyl-[(2R)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 66678385
N-(2-amino-2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119628819
2-(2-hydroxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 55090776
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 66802303) is tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(C(=O)NCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is VPLHDKONSDYGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-15(2,3)21(14(24)25)12(13(23)20-7-8-22)10-5-4-6-11(9-10)16(17,18)19/h4-6,9,12,22H,7-8H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 362.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 66802303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).