3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H10Cl2F2N4O — CID 62755449

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)nn1
InChIInChI=1S/C11H10Cl2F2N4O/c1-19-5-7(17-18-19)4-16-6-2-8(12)10(9(13)3-6)20-11(14)15/h2-3,5,11,16H,4H2,1H3
InChIKeyLRIQINIGNFNSCB-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.34
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62755449) has the molecular formula C11H10Cl2F2N4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62755449
Molecular FormulaC11H10Cl2F2N4O
Molecular Weight323.13 g/mol
Exact Mass322.02
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)nn1
InChIInChI=1S/C11H10Cl2F2N4O/c1-19-5-7(17-18-19)4-16-6-2-8(12)10(9(13)3-6)20-11(14)15/h2-3,5,11,16H,4H2,1H3
InChIKeyLRIQINIGNFNSCB-UHFFFAOYSA-N
XLogP3.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756507
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66397700
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
CID 62761014
3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 178189717
2-chloro-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 103865833
N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
CID 62756845
3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62743219
3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 82858152
3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755413
3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54864800

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62755449) is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline is Cn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)nn1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is LRIQINIGNFNSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O/c1-19-5-7(17-18-19)4-16-6-2-8(12)10(9(13)3-6)20-11(14)15/h2-3,5,11,16H,4H2,1H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 323.13 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62755449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).