4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride

C21H30ClFN2O — CID 69166867

IUPAC4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)OC)CC1.Cl
InChIInChI=1S/C21H29FN2O.ClH/c1-23-19-8-10-20(11-9-19)24-15-18-14-17(12-13-21(18,22)25-2)16-6-4-3-5-7-16;/h3-7,12-14,18-20,23-24H,8-11,15H2,1-2H3;1H
InChIKeyVHDIWBOUYXFQDI-UHFFFAOYSA-N
MW380.94 g/mol
LogP4.11
Rot. Bonds6

About 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride

4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride (PubChem CID 69166867) has the molecular formula C21H30ClFN2O and a molecular weight of 380.94 g/mol. Its IUPAC name is 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
PubChem CID69166867
Molecular FormulaC21H30ClFN2O
Molecular Weight380.94 g/mol
Exact Mass380.20
IUPAC Name4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)OC)CC1.Cl
InChIInChI=1S/C21H29FN2O.ClH/c1-23-19-8-10-20(11-9-19)24-15-18-14-17(12-13-21(18,22)25-2)16-6-4-3-5-7-16;/h3-7,12-14,18-20,23-24H,8-11,15H2,1-2H3;1H
InChIKeyVHDIWBOUYXFQDI-UHFFFAOYSA-N
XLogP4.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride (CID 69166867) is 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)OC)CC1.Cl.
What is the InChIKey of 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride?
The InChIKey is VHDIWBOUYXFQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O.ClH/c1-23-19-8-10-20(11-9-19)24-15-18-14-17(12-13-21(18,22)25-2)16-6-4-3-5-7-16;/h3-7,12-14,18-20,23-24H,8-11,15H2,1-2H3;1H.
What are the key properties of 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride?
4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride has a molecular weight of 380.94 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride is sourced from PubChem (CID 69166867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).