N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine

C16H23ClFN — CID 102641353

IUPACN-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)(C)C)Cc1cccc(F)c1Cl
InChIInChI=1S/C16H23ClFN/c1-6-16(5,11-19-15(2,3)4)10-12-8-7-9-13(18)14(12)17/h6-9,19H,1,10-11H2,2-5H3
InChIKeyQPUBPLPZQFWGBD-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.60
Rot. Bonds5

About N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine

N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine (PubChem CID 102641353) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
PubChem CID102641353
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC NameN-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)(C)C)Cc1cccc(F)c1Cl
InChIInChI=1S/C16H23ClFN/c1-6-16(5,11-19-15(2,3)4)10-12-8-7-9-13(18)14(12)17/h6-9,19H,1,10-11H2,2-5H3
InChIKeyQPUBPLPZQFWGBD-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.60
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-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102859330
N-tert-butyl-2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 107309854
2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640347
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 102641690
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641300
2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102859320
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 112654272
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine (CID 102641353) is N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine is C=CC(C)(CNC(C)(C)C)Cc1cccc(F)c1Cl.
What is the InChIKey of N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The InChIKey is QPUBPLPZQFWGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN/c1-6-16(5,11-19-15(2,3)4)10-12-8-7-9-13(18)14(12)17/h6-9,19H,1,10-11H2,2-5H3.
What are the key properties of N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine has a molecular weight of 283.82 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).