2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine

C13H19F3N2O — CID 107441006

IUPAC2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
SMILESCC(C)C(CN)CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O/c1-9(2)10(7-17)8-18-11-3-5-12(6-4-11)19-13(14,15)16/h3-6,9-10,18H,7-8,17H2,1-2H3
InChIKeyCRPNQTPRMMYRQM-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.23
Rot. Bonds6

About 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine

2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine (PubChem CID 107441006) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
PubChem CID107441006
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
SMILESCC(C)C(CN)CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O/c1-9(2)10(7-17)8-18-11-3-5-12(6-4-11)19-13(14,15)16/h3-6,9-10,18H,7-8,17H2,1-2H3
InChIKeyCRPNQTPRMMYRQM-UHFFFAOYSA-N
XLogP3.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
CID 158447004
N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107440975
3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide
CID 107441432
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
2-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 107440958
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
N'-(3-ethoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441924

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine?
The IUPAC name of 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine (CID 107441006) is 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine.
What is the SMILES notation for 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine?
The canonical SMILES for 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine is CC(C)C(CN)CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine?
The InChIKey is CRPNQTPRMMYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-9(2)10(7-17)8-18-11-3-5-12(6-4-11)19-13(14,15)16/h3-6,9-10,18H,7-8,17H2,1-2H3.
What are the key properties of 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine?
2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine has a molecular weight of 276.30 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine is sourced from PubChem (CID 107441006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).