propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate

C12H13ClF3NO2 — CID 23465054

IUPACpropan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)OC(=O)N(CCl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-8(2)19-11(18)17(7-13)10-5-3-4-9(6-10)12(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyLFRVDSZCTTUMTO-UHFFFAOYSA-N
MW295.69 g/mol
LogP4.25
Rot. Bonds3

About propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate

propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 23465054) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID23465054
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Namepropan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)OC(=O)N(CCl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-8(2)19-11(18)17(7-13)10-5-3-4-9(6-10)12(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyLFRVDSZCTTUMTO-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 140972623
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
propan-2-yl N-ethyl-N-(3-hydroxyphenyl)carbamate
CID 107734181
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
CID 21499904
N-but-2-enyl-2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54376750
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate (CID 23465054) is propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate is CC(C)OC(=O)N(CCl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is LFRVDSZCTTUMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-8(2)19-11(18)17(7-13)10-5-3-4-9(6-10)12(14,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 295.69 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 23465054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).