N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide

C13H18F2N2O — CID 143752615

IUPACN-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide
SMILESCC(F)(F)c1cccc(CNCCCNC=O)c1
InChIInChI=1S/C13H18F2N2O/c1-13(14,15)12-5-2-4-11(8-12)9-16-6-3-7-17-10-18/h2,4-5,8,10,16H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyPNZGDQWKEOQJJC-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.02
Rot. Bonds8

About N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide

N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide (PubChem CID 143752615) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide
PubChem CID143752615
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC NameN-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide
SMILESCC(F)(F)c1cccc(CNCCCNC=O)c1
InChIInChI=1S/C13H18F2N2O/c1-13(14,15)12-5-2-4-11(8-12)9-16-6-3-7-17-10-18/h2,4-5,8,10,16H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyPNZGDQWKEOQJJC-UHFFFAOYSA-N
XLogP2.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
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CID 28673176
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
CID 116992431
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
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CID 87514540
N-[(3-tert-butylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 59788958
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 167753162
N-[2-[3-[(3-ethylphenyl)methylamino]propylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 142242776

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide?
The IUPAC name of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide (CID 143752615) is N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide.
What is the SMILES notation for N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide?
The canonical SMILES for N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide is CC(F)(F)c1cccc(CNCCCNC=O)c1.
What is the InChIKey of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide?
The InChIKey is PNZGDQWKEOQJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-13(14,15)12-5-2-4-11(8-12)9-16-6-3-7-17-10-18/h2,4-5,8,10,16H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide?
N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide has a molecular weight of 256.30 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide is sourced from PubChem (CID 143752615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).