1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine

C12H18F3N3 — CID 54935518

IUPAC1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(C)CCCNC1=C(C=C(C=C1)N)C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-18(2)7-3-6-17-11-5-4-9(16)8-10(11)12(13,14)15/h4-5,8,17H,3,6-7,16H2,1-2H3
InChIKeySWHZHHBEBGDXBV-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.50
Rot. Bonds5

About 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine

1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 54935518) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID54935518
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(C)CCCNC1=C(C=C(C=C1)N)C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-18(2)7-3-6-17-11-5-4-9(16)8-10(11)12(13,14)15/h4-5,8,17H,3,6-7,16H2,1-2H3
InChIKeySWHZHHBEBGDXBV-UHFFFAOYSA-N
XLogP2.50
TPSA41.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity243

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 4296
CID 4296
CID 7603
CID 7603
CID 67364
CID 67364
CID 108623
CID 108623
CID 66679
CID 66679
CID 66759
CID 66759
CID 87984
CID 87984
CID 69137
CID 69137
CID 3084246
CID 3084246
CID 222281
CID 222281
CID 119683
CID 119683
CID 7201
CID 7201

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 54935518) is 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine is CN(C)CCCNC1=C(C=C(C=C1)N)C(F)(F)F.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is SWHZHHBEBGDXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-18(2)7-3-6-17-11-5-4-9(16)8-10(11)12(13,14)15/h4-5,8,17H,3,6-7,16H2,1-2H3.
What are the key properties of 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 261.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 54935518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).