N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine

C13H15F2N — CID 79590863

IUPACN-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine
SMILESFc1ccc(F)c(C=CCCNC2CC2)c1
InChIInChI=1S/C13H15F2N/c14-11-4-7-13(15)10(9-11)3-1-2-8-16-12-5-6-12/h1,3-4,7,9,12,16H,2,5-6,8H2
InChIKeyLVPDBWGOPPWAIG-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.12
Rot. Bonds5

About N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine

N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine (PubChem CID 79590863) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine
PubChem CID79590863
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine
SMILESFc1ccc(F)c(C=CCCNC2CC2)c1
InChIInChI=1S/C13H15F2N/c14-11-4-7-13(15)10(9-11)3-1-2-8-16-12-5-6-12/h1,3-4,7,9,12,16H,2,5-6,8H2
InChIKeyLVPDBWGOPPWAIG-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.12
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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Related Compounds

4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
3-(2,5-difluorophenyl)prop-2-en-1-amine
CID 76997167
(E)-6-(2,5-difluorophenyl)-2-methylhex-5-en-2-amine
CID 82473430
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine
CID 104663313
(E)-4-(2,5-difluorophenyl)but-3-ene-1-sulfonyl chloride
CID 82487103
N-[4-(4-ethylphenyl)but-3-enyl]cyclopropanamine
CID 79593449
2-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]ethanol
CID 141136392
N-[6-(2,5-difluorophenyl)hexyl]cyclopropanamine
CID 65308387
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine
CID 107561085

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine?
The IUPAC name of N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine (CID 79590863) is N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine?
The canonical SMILES for N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine is Fc1ccc(F)c(C=CCCNC2CC2)c1.
What is the InChIKey of N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine?
The InChIKey is LVPDBWGOPPWAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c14-11-4-7-13(15)10(9-11)3-1-2-8-16-12-5-6-12/h1,3-4,7,9,12,16H,2,5-6,8H2.
What are the key properties of N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine?
N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine has a molecular weight of 223.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine is sourced from PubChem (CID 79590863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).