1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate

C12H15F3N2O2 — CID 134408954

IUPAC1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate
SMILESCC(CN(C)c1cc(N)cc(C(F)(F)F)c1)OC=O
InChIInChI=1S/C12H15F3N2O2/c1-8(19-7-18)6-17(2)11-4-9(12(13,14)15)3-10(16)5-11/h3-5,7-8H,6,16H2,1-2H3
InChIKeySAVSCMYLKRTPME-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.29
Rot. Bonds5

About 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate

1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate (PubChem CID 134408954) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate.

Molecular Properties

Compound Name1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate
PubChem CID134408954
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate
SMILESCC(CN(C)c1cc(N)cc(C(F)(F)F)c1)OC=O
InChIInChI=1S/C12H15F3N2O2/c1-8(19-7-18)6-17(2)11-4-9(12(13,14)15)3-10(16)5-11/h3-5,7-8H,6,16H2,1-2H3
InChIKeySAVSCMYLKRTPME-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 170985620
3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine
CID 145450773
3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 163468423
4-[2-methoxypropyl(methyl)amino]-2-(trifluoromethyl)benzaldehyde
CID 112754479
N-methyl-N-(2-methylpropyl)-4-(trifluoromethyl)aniline
CID 134254928
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
CID 82995171
3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
CID 163362848
3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
CID 23368887
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
3-[2-[cyclopropyl(methyl)amino]ethoxy]-5-(trifluoromethyl)aniline
CID 102739743

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate?
The IUPAC name of 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate (CID 134408954) is 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate.
What is the SMILES notation for 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate?
The canonical SMILES for 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate is CC(CN(C)c1cc(N)cc(C(F)(F)F)c1)OC=O.
What is the InChIKey of 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate?
The InChIKey is SAVSCMYLKRTPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-8(19-7-18)6-17(2)11-4-9(12(13,14)15)3-10(16)5-11/h3-5,7-8H,6,16H2,1-2H3.
What are the key properties of 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate?
1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate has a molecular weight of 276.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate is sourced from PubChem (CID 134408954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).