3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide

C16H17ClFN3 — CID 102856088

IUPAC3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C16H17ClFN3/c17-14-8-4-5-12(16(14)18)11-21(10-9-15(19)20)13-6-2-1-3-7-13/h1-8H,9-11H2,(H3,19,20)
InChIKeyYWEJDSFWBGHZGI-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.81
Rot. Bonds6

About 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide

3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide (PubChem CID 102856088) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide.

Molecular Properties

Compound Name3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide
PubChem CID102856088
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C16H17ClFN3/c17-14-8-4-5-12(16(14)18)11-21(10-9-15(19)20)13-6-2-1-3-7-13/h1-8H,9-11H2,(H3,19,20)
InChIKeyYWEJDSFWBGHZGI-UHFFFAOYSA-N
XLogP3.81
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.81
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

N'-[(2-chlorophenyl)methyl]-N'-phenylethane-1,2-diamine
CID 28771174
3-[N-[(6-methyl-2-pyridinyl)methyl]anilino]propanimidamide
CID 79267977
3-[(2,3-difluorophenyl)methyl-methylamino]propanimidamide
CID 43658900
4-(N-ethylanilino)butanimidamide
CID 24691564
5-(3-chloro-2-fluorophenoxy)pentanimidamide
CID 116689239
3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996527
3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide
CID 63191645
3-[N-[(2-chlorophenyl)methyl]anilino]propan-1-ol;hydrochloride
CID 21414515
3-(N-ethyl-3-methylanilino)propanimidamide;dihydrochloride
CID 42614728
3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
3-[(2,5-dichlorophenyl)methyl-methylamino]propanimidamide
CID 65317630
3-[N-[2-(2-chlorophenyl)ethyl]-4-fluoroanilino]propanamide
CID 86891133

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide?
The IUPAC name of 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide (CID 102856088) is 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide.
What is the SMILES notation for 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide?
The canonical SMILES for 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide is [H]/N=C(\N)CCN(Cc1cccc(Cl)c1F)c1ccccc1.
What is the InChIKey of 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide?
The InChIKey is YWEJDSFWBGHZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c17-14-8-4-5-12(16(14)18)11-21(10-9-15(19)20)13-6-2-1-3-7-13/h1-8H,9-11H2,(H3,19,20).
What are the key properties of 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide?
3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide has a molecular weight of 305.78 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide is sourced from PubChem (CID 102856088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).