1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine

C13H16ClF2NO — CID 79887693

IUPAC1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OCC=CCl)c(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-2-10(17)6-9-7-11(15)13(12(16)8-9)18-5-3-4-14/h3-4,7-8,10H,2,5-6,17H2,1H3
InChIKeyLSHLOIRRIGAXTL-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine

1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine (PubChem CID 79887693) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
PubChem CID79887693
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OCC=CCl)c(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-2-10(17)6-9-7-11(15)13(12(16)8-9)18-5-3-4-14/h3-4,7-8,10H,2,5-6,17H2,1H3
InChIKeyLSHLOIRRIGAXTL-UHFFFAOYSA-N
XLogP3.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
CID 170890061
1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
CID 79887773
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
1-[3,5-difluoro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 79888395
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
1-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]butan-2-amine
CID 79882774
1-[3,5-difluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 79882796
1-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]butan-2-amine
CID 79882772
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine (CID 79887693) is 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine is CCC(N)Cc1cc(F)c(OCC=CCl)c(F)c1.
What is the InChIKey of 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine?
The InChIKey is LSHLOIRRIGAXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-2-10(17)6-9-7-11(15)13(12(16)8-9)18-5-3-4-14/h3-4,7-8,10H,2,5-6,17H2,1H3.
What are the key properties of 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine?
1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine has a molecular weight of 275.73 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine is sourced from PubChem (CID 79887693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).