N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline

C13H16ClFN4 — CID 103399441

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
SMILESCC(C)(C)n1cc(CNc2c(F)cccc2Cl)nn1
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)19-8-9(17-18-19)7-16-12-10(14)5-4-6-11(12)15/h4-6,8,16H,7H2,1-3H3
InChIKeyGXFMJKADECABQK-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.44
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline (PubChem CID 103399441) 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]-2-chloro-6-fluoroaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
PubChem CID103399441
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
SMILESCC(C)(C)n1cc(CNc2c(F)cccc2Cl)nn1
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)19-8-9(17-18-19)7-16-12-10(14)5-4-6-11(12)15/h4-6,8,16H,7H2,1-3H3
InChIKeyGXFMJKADECABQK-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

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
CID 103398660
N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
CID 103399011
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]-4-fluoroaniline
CID 103398542
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]-2-methylsulfanylaniline
CID 103398743
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
CID 103398664
2-chloro-6-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 104530691
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-6-(trifluoromethyl)aniline
CID 28950569

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline (CID 103399441) is N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline is CC(C)(C)n1cc(CNc2c(F)cccc2Cl)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline?
The InChIKey is GXFMJKADECABQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-13(2,3)19-8-9(17-18-19)7-16-12-10(14)5-4-6-11(12)15/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-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]-2-chloro-6-fluoroaniline is sourced from PubChem (CID 103399441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).