3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine

C12H17F3N2 — CID 165477053

IUPAC3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCN(CC)c1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-3-7-17(4-2)11-8-9(16)5-6-10(11)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyVPIGCNDHEOJNQV-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.52
Rot. Bonds4

About 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine

3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 165477053) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine
PubChem CID165477053
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCN(CC)c1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-3-7-17(4-2)11-8-9(16)5-6-10(11)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyVPIGCNDHEOJNQV-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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

3-N,3-N-dimethyl-4-(trifluoromethyl)benzene-1,3-diamine
CID 97301750
3-N,3-N-dimethyl-4-(trifluoromethyl)benzene-1,3-diamine;dihydrochloride
CID 131637048
1-N-(2-ethoxyethyl)-1-N-ethyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 63696479
1-N,1-N-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine
CID 91134743
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide
CID 70576933
1-N-ethyl-4-fluoro-1-N-propylbenzene-1,2-diamine
CID 43268432
N'-ethyl-N'-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62313462
2-(difluoromethyl)-1-N,1-N-dipropylbenzene-1,4-diamine
CID 63749183
3-bromo-4-(trifluoromethyl)aniline;hydrochloride
CID 71388900
N'-butyl-N'-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 55218520

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine (CID 165477053) is 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine is CCCN(CC)c1cc(N)ccc1C(F)(F)F.
What is the InChIKey of 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is VPIGCNDHEOJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-3-7-17(4-2)11-8-9(16)5-6-10(11)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine?
3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-propyl-4-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 165477053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).