N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

C15H19ClFN — CID 102641163

IUPACN-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFN/c1-3-15(2,10-18-11-7-8-11)9-12-13(16)5-4-6-14(12)17/h3-6,11,18H,1,7-10H2,2H3
InChIKeyODTJRQDAAQRTRZ-UHFFFAOYSA-N
MW267.77 g/mol
LogP3.97
Rot. Bonds6

About N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (PubChem CID 102641163) has the molecular formula C15H19ClFN and a molecular weight of 267.77 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
PubChem CID102641163
Molecular FormulaC15H19ClFN
Molecular Weight267.77 g/mol
Exact Mass267.12
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFN/c1-3-15(2,10-18-11-7-8-11)9-12-13(16)5-4-6-14(12)17/h3-6,11,18H,1,7-10H2,2H3
InChIKeyODTJRQDAAQRTRZ-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 106271907
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-difluorobenzene
CID 102642184
N-[2-[(2,6-dichlorophenyl)methyl]-2-methylpentyl]cyclopropanamine
CID 63509602
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
N-[2-(furan-3-ylmethyl)-2-methylbut-3-enyl]cyclopropanamine
CID 102641139
N-[(2-chloro-6-fluorophenyl)methyl]cycloheptanamine
CID 4720325
3-(2-chloro-6-fluorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82128288
N-[3-(3-chloro-2-fluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 102859235
N-[2-(2-chloro-6-fluorophenyl)ethyl]cyclopentanamine
CID 60984156
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
N-[[2-chloro-6-(2-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 43282911
2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102859320

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (CID 102641163) is N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is C=CC(C)(CNC1CC1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The InChIKey is ODTJRQDAAQRTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN/c1-3-15(2,10-18-11-7-8-11)9-12-13(16)5-4-6-14(12)17/h3-6,11,18H,1,7-10H2,2H3.
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine has a molecular weight of 267.77 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 102641163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).