2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide

C12H15BrFN3 — CID 107536349

IUPAC2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CC2)c(F)c1Br
InChIInChI=1S/C12H15BrFN3/c1-17(6-7-2-3-7)9-5-4-8(12(15)16)10(13)11(9)14/h4-5,7H,2-3,6H2,1H3,(H3,15,16)
InChIKeyTWCPTBKLADXIKF-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.72
Rot. Bonds4

About 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide

2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide (PubChem CID 107536349) has the molecular formula C12H15BrFN3 and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
PubChem CID107536349
Molecular FormulaC12H15BrFN3
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CC2)c(F)c1Br
InChIInChI=1S/C12H15BrFN3/c1-17(6-7-2-3-7)9-5-4-8(12(15)16)10(13)11(9)14/h4-5,7H,2-3,6H2,1H3,(H3,15,16)
InChIKeyTWCPTBKLADXIKF-UHFFFAOYSA-N
XLogP2.72
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[bis(cyclopropylmethyl)amino]-2-bromo-3-fluorobenzenecarboximidamide
CID 107536514
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
2-bromo-4-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzenecarboximidamide
CID 107536413
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
2-[cyclohexylmethyl(methyl)amino]-5-fluorobenzenecarboximidamide
CID 63669000
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 107536321
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide (CID 107536349) is 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC2CC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
The InChIKey is TWCPTBKLADXIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-17(6-7-2-3-7)9-5-4-8(12(15)16)10(13)11(9)14/h4-5,7H,2-3,6H2,1H3,(H3,15,16).
What are the key properties of 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide has a molecular weight of 300.18 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107536349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).