4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine

C14H14F3N3O — CID 63593157

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(OC(F)F)c(F)cc2N)cn1
InChIInChI=1S/C14H14F3N3O/c1-8-2-3-9(6-19-8)7-20-12-5-13(21-14(16)17)10(15)4-11(12)18/h2-6,14,20H,7,18H2,1H3
InChIKeyYQSHRNCTRDKMLL-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.32
Rot. Bonds5

About 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine

4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 63593157) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID63593157
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(OC(F)F)c(F)cc2N)cn1
InChIInChI=1S/C14H14F3N3O/c1-8-2-3-9(6-19-8)7-20-12-5-13(21-14(16)17)10(15)4-11(12)18/h2-6,14,20H,7,18H2,1H3
InChIKeyYQSHRNCTRDKMLL-UHFFFAOYSA-N
XLogP3.32
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66100710
4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
3-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 62997267
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592246
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (CID 63593157) is 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is Cc1ccc(CNc2cc(OC(F)F)c(F)cc2N)cn1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is YQSHRNCTRDKMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-8-2-3-9(6-19-8)7-20-12-5-13(21-14(16)17)10(15)4-11(12)18/h2-6,14,20H,7,18H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 297.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 63593157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).