N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline

C16H13F3N4O — CID 75432419

IUPACN-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESFc1cc(CNc2cccc(-n3cnnc3)c2)ccc1OC(F)F
InChIInChI=1S/C16H13F3N4O/c17-14-6-11(4-5-15(14)24-16(18)19)8-20-12-2-1-3-13(7-12)23-9-21-22-10-23/h1-7,9-10,16,20H,8H2
InChIKeyARUGFWGSTQWMQZ-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.62
Rot. Bonds6

About N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline

N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 75432419) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID75432419
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC NameN-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESFc1cc(CNc2cccc(-n3cnnc3)c2)ccc1OC(F)F
InChIInChI=1S/C16H13F3N4O/c17-14-6-11(4-5-15(14)24-16(18)19)8-20-12-2-1-3-13(7-12)23-9-21-22-10-23/h1-7,9-10,16,20H,8H2
InChIKeyARUGFWGSTQWMQZ-UHFFFAOYSA-N
XLogP3.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
N-[(4-chloro-3-fluorophenyl)methyl]-3-pyrrol-1-ylaniline
CID 63445705
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
2-fluoro-4-[(3-imidazol-1-ylanilino)methyl]phenol
CID 107685401
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 86793882
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
N-[(1-ethylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 103818746

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 75432419) is N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline is Fc1cc(CNc2cccc(-n3cnnc3)c2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is ARUGFWGSTQWMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c17-14-6-11(4-5-15(14)24-16(18)19)8-20-12-2-1-3-13(7-12)23-9-21-22-10-23/h1-7,9-10,16,20H,8H2.
What are the key properties of N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 334.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 75432419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).