N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine

C11H13Cl2F2N — CID 83108459

IUPACN-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine
SMILESCCCNCC(F)(F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2F2N/c1-2-5-16-7-11(14,15)8-3-4-9(12)10(13)6-8/h3-4,6,16H,2,5,7H2,1H3
InChIKeyXJCIUACWXNIFJY-UHFFFAOYSA-N
MW268.13 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine

N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine (PubChem CID 83108459) has the molecular formula C11H13Cl2F2N and a molecular weight of 268.13 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine
PubChem CID83108459
Molecular FormulaC11H13Cl2F2N
Molecular Weight268.13 g/mol
Exact Mass267.04
IUPAC NameN-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine
SMILESCCCNCC(F)(F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2F2N/c1-2-5-16-7-11(14,15)8-3-4-9(12)10(13)6-8/h3-4,6,16H,2,5,7H2,1H3
InChIKeyXJCIUACWXNIFJY-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine (CID 83108459) is N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine is CCCNCC(F)(F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine?
The InChIKey is XJCIUACWXNIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2F2N/c1-2-5-16-7-11(14,15)8-3-4-9(12)10(13)6-8/h3-4,6,16H,2,5,7H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine?
N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine has a molecular weight of 268.13 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine is sourced from PubChem (CID 83108459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).