N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline

C13H16ClFN4 — CID 103398660

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
SMILESCC(C)(C)n1cc(CNc2cccc(Cl)c2F)nn1
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)19-8-9(17-18-19)7-16-11-6-4-5-10(14)12(11)15/h4-6,8,16H,7H2,1-3H3
InChIKeyVHVLMMJRJAVDEP-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.44
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline (PubChem CID 103398660) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
PubChem CID103398660
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
SMILESCC(C)(C)n1cc(CNc2cccc(Cl)c2F)nn1
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)19-8-9(17-18-19)7-16-11-6-4-5-10(14)12(11)15/h4-6,8,16H,7H2,1-3H3
InChIKeyVHVLMMJRJAVDEP-UHFFFAOYSA-N
XLogP3.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline 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

1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 103398850
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
CID 103399441
N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
CID 103399011
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743
N-[(1-tert-butyltriazol-4-yl)methyl]-4-chloro-2-methylaniline
CID 103398576
N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline
CID 103398549
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
CID 103398542
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 103519994
N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
CID 103398664
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(2,6-dimethylmorpholin-4-yl)aniline
CID 132971652

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline (CID 103398660) is N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline is CC(C)(C)n1cc(CNc2cccc(Cl)c2F)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline?
The InChIKey is VHVLMMJRJAVDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-13(2,3)19-8-9(17-18-19)7-16-11-6-4-5-10(14)12(11)15/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline has a molecular weight of 282.75 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline is sourced from PubChem (CID 103398660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).