tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate

C12H14ClF3N2O2 — CID 54307366

IUPACtert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1N
InChIInChI=1S/C12H14ClF3N2O2/c1-11(2,3)20-10(19)18-8-5-6(12(14,15)16)4-7(13)9(8)17/h4-5H,17H2,1-3H3,(H,18,19)
InChIKeySILSCQHMOKLRJW-UHFFFAOYSA-N
MW310.70 g/mol
LogP4.29
Rot. Bonds1

About tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 54307366) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID54307366
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Nametert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1N
InChIInChI=1S/C12H14ClF3N2O2/c1-11(2,3)20-10(19)18-8-5-6(12(14,15)16)4-7(13)9(8)17/h4-5H,17H2,1-3H3,(H,18,19)
InChIKeySILSCQHMOKLRJW-UHFFFAOYSA-N
XLogP4.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67242822
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate (CID 54307366) is tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1N.
What is the InChIKey of tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SILSCQHMOKLRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-11(2,3)20-10(19)18-8-5-6(12(14,15)16)4-7(13)9(8)17/h4-5H,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 310.70 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 54307366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).