N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C12H17F3N2 — CID 43136052

IUPACN'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCc1ccc(N(CCCN)CC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2/c1-10-3-5-11(6-4-10)17(8-2-7-16)9-12(13,14)15/h3-6H,2,7-9,16H2,1H3
InChIKeyRODUVHRWDIEKNR-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.71
Rot. Bonds5

About N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 43136052) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID43136052
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCc1ccc(N(CCCN)CC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2/c1-10-3-5-11(6-4-10)17(8-2-7-16)9-12(13,14)15/h3-6H,2,7-9,16H2,1H3
InChIKeyRODUVHRWDIEKNR-UHFFFAOYSA-N
XLogP2.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 10262797
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
N'-(4-methylphenyl)-N'-(3-pyrrolidin-1-ylpropyl)propane-1,3-diamine
CID 61494177
N'-(4-fluorophenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
CID 64552293
N'-(4-methylphenyl)-N'-[(1-methylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 82866805
N'-(4-methylphenyl)-N'-[2-(2-methylpropoxy)ethyl]propane-1,3-diamine
CID 106450778
2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide
CID 43136070
2-[N-(3-aminopropyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 43318743
2-[4-amino-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478278
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
N'-(4-fluorophenyl)-N'-pentylpropane-1,3-diamine
CID 43136264
N'-butan-2-yl-N'-(4-methylphenyl)propane-1,3-diamine
CID 43136067

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 43136052) is N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is Cc1ccc(N(CCCN)CC(F)(F)F)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is RODUVHRWDIEKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-10-3-5-11(6-4-10)17(8-2-7-16)9-12(13,14)15/h3-6H,2,7-9,16H2,1H3.
What are the key properties of N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 43136052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).