N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline

C14H19FN4 — CID 103399011

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
SMILESCc1c(F)cccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H19FN4/c1-10-12(15)6-5-7-13(10)16-8-11-9-19(18-17-11)14(2,3)4/h5-7,9,16H,8H2,1-4H3
InChIKeyPCTIUNXORKJESH-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.09
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline (PubChem CID 103399011) has the molecular formula C14H19FN4 and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
PubChem CID103399011
Molecular FormulaC14H19FN4
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
SMILESCc1c(F)cccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H19FN4/c1-10-12(15)6-5-7-13(10)16-8-11-9-19(18-17-11)14(2,3)4/h5-7,9,16H,8H2,1-4H3
InChIKeyPCTIUNXORKJESH-UHFFFAOYSA-N
XLogP3.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.09
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]-2-methylsulfanylaniline
CID 103398743
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
CID 103399441
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]-4-chloro-2-methylaniline
CID 103398576
1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 103398850
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
2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline
CID 103399244
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline (CID 103399011) is N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline is Cc1c(F)cccc1NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline?
The InChIKey is PCTIUNXORKJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4/c1-10-12(15)6-5-7-13(10)16-8-11-9-19(18-17-11)14(2,3)4/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline has a molecular weight of 262.33 g/mol, XLogP of 3.09, 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-fluoro-2-methylaniline is sourced from PubChem (CID 103399011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).