N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine

C22H34ClFN2 — CID 142385584

IUPACN-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
SMILESCC1=CC(CNCC2CCN(CCC(C)(C)C)CC2F)=CC(C)(Cl)C#C1
InChIInChI=1S/C22H34ClFN2/c1-17-6-8-22(5,23)13-18(12-17)14-25-15-19-7-10-26(16-20(19)24)11-9-21(2,3)4/h12-13,19-20,25H,7,9-11,14-16H2,1-5H3
InChIKeyPNZJNCSXJPQMTM-UHFFFAOYSA-N
MW380.98 g/mol
LogP4.56
Rot. Bonds6

About N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine

N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine (PubChem CID 142385584) has the molecular formula C22H34ClFN2 and a molecular weight of 380.98 g/mol. Its IUPAC name is N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
PubChem CID142385584
Molecular FormulaC22H34ClFN2
Molecular Weight380.98 g/mol
Exact Mass380.24
IUPAC NameN-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
SMILESCC1=CC(CNCC2CCN(CCC(C)(C)C)CC2F)=CC(C)(Cl)C#C1
InChIInChI=1S/C22H34ClFN2/c1-17-6-8-22(5,23)13-18(12-17)14-25-15-19-7-10-26(16-20(19)24)11-9-21(2,3)4/h12-13,19-20,25H,7,9-11,14-16H2,1-5H3
InChIKeyPNZJNCSXJPQMTM-UHFFFAOYSA-N
XLogP4.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.98
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine
CID 142385549
acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
CID 142385583

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?
The IUPAC name of N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine (CID 142385584) is N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine.
What is the SMILES notation for N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?
The canonical SMILES for N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine is CC1=CC(CNCC2CCN(CCC(C)(C)C)CC2F)=CC(C)(Cl)C#C1.
What is the InChIKey of N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?
The InChIKey is PNZJNCSXJPQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClFN2/c1-17-6-8-22(5,23)13-18(12-17)14-25-15-19-7-10-26(16-20(19)24)11-9-21(2,3)4/h12-13,19-20,25H,7,9-11,14-16H2,1-5H3.
What are the key properties of N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?
N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine has a molecular weight of 380.98 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine is sourced from PubChem (CID 142385584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).