N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine

C10H16FN3 — CID 123414200

IUPACN'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine
SMILESCCNC(N)c1cccc(F)c1NC
InChIInChI=1S/C10H16FN3/c1-3-14-10(12)7-5-4-6-8(11)9(7)13-2/h4-6,10,13-14H,3,12H2,1-2H3
InChIKeyMBYXTBHGXNUPTC-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.43
Rot. Bonds4

About N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine

N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine (PubChem CID 123414200) has the molecular formula C10H16FN3 and a molecular weight of 197.26 g/mol. Its IUPAC name is N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine.

Molecular Properties

Compound NameN'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine
PubChem CID123414200
Molecular FormulaC10H16FN3
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC NameN'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine
SMILESCCNC(N)c1cccc(F)c1NC
InChIInChI=1S/C10H16FN3/c1-3-14-10(12)7-5-4-6-8(11)9(7)13-2/h4-6,10,13-14H,3,12H2,1-2H3
InChIKeyMBYXTBHGXNUPTC-UHFFFAOYSA-N
XLogP1.43
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine?
The IUPAC name of N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine (CID 123414200) is N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine.
What is the SMILES notation for N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine?
The canonical SMILES for N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine is CCNC(N)c1cccc(F)c1NC.
What is the InChIKey of N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine?
The InChIKey is MBYXTBHGXNUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3/c1-3-14-10(12)7-5-4-6-8(11)9(7)13-2/h4-6,10,13-14H,3,12H2,1-2H3.
What are the key properties of N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine?
N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine has a molecular weight of 197.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-1-[3-fluoro-2-(methylamino)phenyl]methanediamine is sourced from PubChem (CID 123414200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).