N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine

C16H21ClFN — CID 82806113

IUPACN-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(c2cccc(Cl)c2F)CC=CC1
InChIInChI=1S/C16H21ClFN/c1-15(2,3)19-11-16(9-4-5-10-16)12-7-6-8-13(17)14(12)18/h4-8,19H,9-11H2,1-3H3
InChIKeyAZENSMZGPNTDBB-UHFFFAOYSA-N
MW281.80 g/mol
LogP4.45
Rot. Bonds3

About N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine

N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine (PubChem CID 82806113) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
PubChem CID82806113
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC NameN-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(c2cccc(Cl)c2F)CC=CC1
InChIInChI=1S/C16H21ClFN/c1-15(2,3)19-11-16(9-4-5-10-16)12-7-6-8-13(17)14(12)18/h4-8,19H,9-11H2,1-3H3
InChIKeyAZENSMZGPNTDBB-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.45
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-[[1-(2,6-dichlorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62595847
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-2-amine
CID 102859004
N-[[2-(2-chlorophenyl)spiro[3.4]octan-2-yl]methyl]-2-methylpropan-2-amine
CID 65003123
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066882
N-tert-butyl-2-(3-chloro-2-fluorophenyl)-2-methylpropan-1-amine
CID 82806549
N-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]cyclopropanamine
CID 82805310
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
N-[[1-(2-chloro-4-fluorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine
CID 64999293
N-[[1-(2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 63516012
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62595883
N-[[5-(3-chloro-2-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]cyclopropanamine
CID 82806742
N-[[3,3-diethyl-1-(2-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 65004022

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine (CID 82806113) is N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1(c2cccc(Cl)c2F)CC=CC1.
What is the InChIKey of N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is AZENSMZGPNTDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-15(2,3)19-11-16(9-4-5-10-16)12-7-6-8-13(17)14(12)18/h4-8,19H,9-11H2,1-3H3.
What are the key properties of N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 281.80 g/mol, XLogP of 4.45, 3 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)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 82806113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).