3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline

C12H14F2N4 — CID 139349907

IUPAC3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
SMILESCn1cnnc1C[C@@H](c1cccc(N)c1)C(F)F
InChIInChI=1S/C12H14F2N4/c1-18-7-16-17-11(18)6-10(12(13)14)8-3-2-4-9(15)5-8/h2-5,7,10,12H,6,15H2,1H3/t10-/m0/s1
InChIKeyRFFIPMVRJCAMFE-JTQLQIEISA-N
MW252.27 g/mol
LogP1.99
Rot. Bonds4

About 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline

3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline (PubChem CID 139349907) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
PubChem CID139349907
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
SMILESCn1cnnc1C[C@@H](c1cccc(N)c1)C(F)F
InChIInChI=1S/C12H14F2N4/c1-18-7-16-17-11(18)6-10(12(13)14)8-3-2-4-9(15)5-8/h2-5,7,10,12H,6,15H2,1H3/t10-/m0/s1
InChIKeyRFFIPMVRJCAMFE-JTQLQIEISA-N
XLogP1.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
CID 178119125
3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 171753484
3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline
CID 166080188
CID 166557762
CID 166557762
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 115523846
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 81072054
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62693867
3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline
CID 176754406
aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
CID 178119274

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The IUPAC name of 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline (CID 139349907) is 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline.
What is the SMILES notation for 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The canonical SMILES for 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline is Cn1cnnc1C[C@@H](c1cccc(N)c1)C(F)F.
What is the InChIKey of 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The InChIKey is RFFIPMVRJCAMFE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F2N4/c1-18-7-16-17-11(18)6-10(12(13)14)8-3-2-4-9(15)5-8/h2-5,7,10,12H,6,15H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline has a molecular weight of 252.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline is sourced from PubChem (CID 139349907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).