3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide

C13H17F2N3O — CID 76936916

IUPAC3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
SMILESNC(CCN(Cc1ccc(F)cc1F)C1CC1)=NO
InChIInChI=1S/C13H17F2N3O/c14-10-2-1-9(12(15)7-10)8-18(11-3-4-11)6-5-13(16)17-19/h1-2,7,11,19H,3-6,8H2,(H2,16,17)
InChIKeyFBFXCLYLWUQOPB-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.07
Rot. Bonds6

About 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide

3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide (PubChem CID 76936916) has the molecular formula C13H17F2N3O and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
PubChem CID76936916
Molecular FormulaC13H17F2N3O
Molecular Weight269.29 g/mol
Exact Mass269.13
IUPAC Name3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
SMILESNC(CCN(Cc1ccc(F)cc1F)C1CC1)=NO
InChIInChI=1S/C13H17F2N3O/c14-10-2-1-9(12(15)7-10)8-18(11-3-4-11)6-5-13(16)17-19/h1-2,7,11,19H,3-6,8H2,(H2,16,17)
InChIKeyFBFXCLYLWUQOPB-UHFFFAOYSA-N
XLogP2.07
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
CID 54997772
2-[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 78995782
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
2-[cyclopentyl-[(4-fluoro-2-methylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 114346073
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol
CID 42837231
3-[cyclopropyl(quinolin-8-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 76911837
N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
CID 80668899
3-[cyclopropyl(2-phenylethyl)amino]-N'-hydroxypropanimidamide
CID 54997431
3-[cyclopropyl-[(1-methylpyrazol-3-yl)methyl]amino]-N'-hydroxypropanimidamide
CID 82866214
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide (CID 76936916) is 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide is NC(CCN(Cc1ccc(F)cc1F)C1CC1)=NO.
What is the InChIKey of 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is FBFXCLYLWUQOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c14-10-2-1-9(12(15)7-10)8-18(11-3-4-11)6-5-13(16)17-19/h1-2,7,11,19H,3-6,8H2,(H2,16,17).
What are the key properties of 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide?
3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 269.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76936916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).