4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

C12H17F3N2 — CID 62590706

IUPAC4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H17F3N2/c1-8(2)17(7-12(13,14)15)11-6-10(16)5-4-9(11)3/h4-6,8H,7,16H2,1-3H3
InChIKeyDQXWKRFEFNAJQS-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.35
Rot. Bonds3

About 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 62590706) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID62590706
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H17F3N2/c1-8(2)17(7-12(13,14)15)11-6-10(16)5-4-9(11)3/h4-6,8H,7,16H2,1-3H3
InChIKeyDQXWKRFEFNAJQS-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-N-(2-methylpropyl)-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590529
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082263
5-amino-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892303
4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62302137
4-methyl-3-N,3-N-bis(3-methylbutyl)benzene-1,3-diamine
CID 107869155
3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 838511
2-(2-aminopropyl)-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 63795748
2-(5-amino-N,2-dimethylanilino)propan-1-ol
CID 104551168
4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006702
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 63592611

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 62590706) is 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is Cc1ccc(N)cc1N(CC(F)(F)F)C(C)C.
What is the InChIKey of 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is DQXWKRFEFNAJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-8(2)17(7-12(13,14)15)11-6-10(16)5-4-9(11)3/h4-6,8H,7,16H2,1-3H3.
What are the key properties of 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 62590706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).