N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine

C17H22FN — CID 134376348

IUPACN-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine
SMILESCc1ccc(C2(C)C=CC(N(C)CCF)=CC2)cc1
InChIInChI=1S/C17H22FN/c1-14-4-6-15(7-5-14)17(2)10-8-16(9-11-17)19(3)13-12-18/h4-10H,11-13H2,1-3H3
InChIKeyPTAUJEVVMGWRPN-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.00
Rot. Bonds4

About N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine

N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine (PubChem CID 134376348) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine
PubChem CID134376348
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC NameN-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine
SMILESCc1ccc(C2(C)C=CC(N(C)CCF)=CC2)cc1
InChIInChI=1S/C17H22FN/c1-14-4-6-15(7-5-14)17(2)10-8-16(9-11-17)19(3)13-12-18/h4-10H,11-13H2,1-3H3
InChIKeyPTAUJEVVMGWRPN-UHFFFAOYSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine (CID 134376348) is N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine is Cc1ccc(C2(C)C=CC(N(C)CCF)=CC2)cc1.
What is the InChIKey of N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is PTAUJEVVMGWRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN/c1-14-4-6-15(7-5-14)17(2)10-8-16(9-11-17)19(3)13-12-18/h4-10H,11-13H2,1-3H3.
What are the key properties of N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine?
N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 259.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134376348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).