3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine

C12H17F3N2 — CID 61413979

IUPAC3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-9-4-3-5-10(6-9)8-17(2)11(7-16)12(13,14)15/h3-6,11H,7-8,16H2,1-2H3
InChIKeyFRSKGYPLBFXESV-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.32
Rot. Bonds4

About 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine

3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine (PubChem CID 61413979) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine
PubChem CID61413979
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-9-4-3-5-10(6-9)8-17(2)11(7-16)12(13,14)15/h3-6,11H,7-8,16H2,1-2H3
InChIKeyFRSKGYPLBFXESV-UHFFFAOYSA-N
XLogP2.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 104710864
2-N-methyl-2-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 61414077
3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 61420445
1-(4-fluoro-3-methylphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62121136
4-methoxy-2-N,3-dimethyl-2-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 116501648
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010
1-(4-chlorothiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 79426613
2-[4-[[methyl-[(3-methylphenyl)methyl]amino]methyl]phenyl]propan-1-amine
CID 105346309
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
1-(2-methoxyphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 61413987
3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
CID 103368571
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine (CID 61413979) is 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine is Cc1cccc(CN(C)C(CN)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine?
The InChIKey is FRSKGYPLBFXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-9-4-3-5-10(6-9)8-17(2)11(7-16)12(13,14)15/h3-6,11H,7-8,16H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine?
3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 61413979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).