N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine

C11H11ClF3N — CID 172563136

IUPACN-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine
SMILESCC(NCC=C(F)F)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClF3N/c1-7(16-6-5-10(13)14)8-3-2-4-9(12)11(8)15/h2-5,7,16H,6H2,1H3
InChIKeyBKRVKEMHQVVHNJ-UHFFFAOYSA-N
MW249.66 g/mol
LogP3.91
Rot. Bonds4

About N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine

N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine (PubChem CID 172563136) has the molecular formula C11H11ClF3N and a molecular weight of 249.66 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine
PubChem CID172563136
Molecular FormulaC11H11ClF3N
Molecular Weight249.66 g/mol
Exact Mass249.05
IUPAC NameN-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine
SMILESCC(NCC=C(F)F)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClF3N/c1-7(16-6-5-10(13)14)8-3-2-4-9(12)11(8)15/h2-5,7,16H,6H2,1H3
InChIKeyBKRVKEMHQVVHNJ-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine?
The IUPAC name of N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine (CID 172563136) is N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine.
What is the SMILES notation for N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine?
The canonical SMILES for N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine is CC(NCC=C(F)F)c1cccc(Cl)c1F.
What is the InChIKey of N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine?
The InChIKey is BKRVKEMHQVVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N/c1-7(16-6-5-10(13)14)8-3-2-4-9(12)11(8)15/h2-5,7,16H,6H2,1H3.
What are the key properties of N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine?
N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine has a molecular weight of 249.66 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine is sourced from PubChem (CID 172563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).