4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine

C21H26F4N2 — CID 87727903

IUPAC4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(F)(F)F)CC1
InChIInChI=1S/C21H26F4N2/c1-26-18-7-9-19(10-8-18)27-14-17-13-16(15-5-3-2-4-6-15)11-12-20(17,22)21(23,24)25/h2-6,11-13,17-19,26-27H,7-10,14H2,1H3
InChIKeyXCANFIVLCZFDNP-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.65
Rot. Bonds5

About 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 87727903) has the molecular formula C21H26F4N2 and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID87727903
Molecular FormulaC21H26F4N2
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(F)(F)F)CC1
InChIInChI=1S/C21H26F4N2/c1-26-18-7-9-19(10-8-18)27-14-17-13-16(15-5-3-2-4-6-15)11-12-20(17,22)21(23,24)25/h2-6,11-13,17-19,26-27H,7-10,14H2,1H3
InChIKeyXCANFIVLCZFDNP-UHFFFAOYSA-N
XLogP4.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine (CID 87727903) is 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(F)(F)F)CC1.
What is the InChIKey of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is XCANFIVLCZFDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N2/c1-26-18-7-9-19(10-8-18)27-14-17-13-16(15-5-3-2-4-6-15)11-12-20(17,22)21(23,24)25/h2-6,11-13,17-19,26-27H,7-10,14H2,1H3.
What are the key properties of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 382.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 87727903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).