tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate

C14H18F3N3O3 — CID 146685470

IUPACtert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NNC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(22)18-8-9-4-6-10(7-5-9)11(21)19-20-14(15,16)17/h4-7,20H,8H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyPMVJBXJYYFAZJP-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate (PubChem CID 146685470) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
PubChem CID146685470
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Nametert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NNC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(22)18-8-9-4-6-10(7-5-9)11(21)19-20-14(15,16)17/h4-7,20H,8H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyPMVJBXJYYFAZJP-UHFFFAOYSA-N
XLogP2.47
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8948701
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate (CID 146685470) is tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)NNC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is PMVJBXJYYFAZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(22)18-8-9-4-6-10(7-5-9)11(21)19-20-14(15,16)17/h4-7,20H,8H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 333.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 146685470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).