4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine

C22H29F2N — CID 141045810

IUPAC4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine
SMILESCN(CCCc1ccc(F)cc1F)C1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C22H29F2N/c1-25(15-5-8-19-9-12-20(23)16-22(19)24)21-13-10-18(11-14-21)17-6-3-2-4-7-17/h3,6-7,9,12,16,18,21H,2,4-5,8,10-11,13-15H2,1H3
InChIKeyBKBHZNISSBPFOG-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.66
Rot. Bonds6

About 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine

4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine (PubChem CID 141045810) has the molecular formula C22H29F2N and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine
PubChem CID141045810
Molecular FormulaC22H29F2N
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine
SMILESCN(CCCc1ccc(F)cc1F)C1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C22H29F2N/c1-25(15-5-8-19-9-12-20(23)16-22(19)24)21-13-10-18(11-14-21)17-6-3-2-4-7-17/h3,6-7,9,12,16,18,21H,2,4-5,8,10-11,13-15H2,1H3
InChIKeyBKBHZNISSBPFOG-UHFFFAOYSA-N
XLogP5.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine (CID 141045810) is 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine is CN(CCCc1ccc(F)cc1F)C1CCC(C2=CCCC=C2)CC1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine?
The InChIKey is BKBHZNISSBPFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N/c1-25(15-5-8-19-9-12-20(23)16-22(19)24)21-13-10-18(11-14-21)17-6-3-2-4-7-17/h3,6-7,9,12,16,18,21H,2,4-5,8,10-11,13-15H2,1H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine?
4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine has a molecular weight of 345.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 141045810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).