N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine

C20H32F9N — CID 22501127

IUPACN-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NC(CF)(CF)C(CF)(CF)C(CF)(CF)C(CF)(CF)CF)CC1
InChIInChI=1S/C20H32F9N/c1-15-2-4-16(5-3-15)30-20(13-28,14-29)19(11-26,12-27)18(9-24,10-25)17(6-21,7-22)8-23/h15-16,30H,2-14H2,1H3
InChIKeyKHCBZUFCDNOFQM-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.58
Rot. Bonds14

About N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine

N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine (PubChem CID 22501127) has the molecular formula C20H32F9N and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine
PubChem CID22501127
Molecular FormulaC20H32F9N
Molecular Weight457.47 g/mol
Exact Mass457.24
IUPAC NameN-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NC(CF)(CF)C(CF)(CF)C(CF)(CF)C(CF)(CF)CF)CC1
InChIInChI=1S/C20H32F9N/c1-15-2-4-16(5-3-15)30-20(13-28,14-29)19(11-26,12-27)18(9-24,10-25)17(6-21,7-22)8-23/h15-16,30H,2-14H2,1H3
InChIKeyKHCBZUFCDNOFQM-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine (CID 22501127) is N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine is CC1CCC(NC(CF)(CF)C(CF)(CF)C(CF)(CF)C(CF)(CF)CF)CC1.
What is the InChIKey of N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine?
The InChIKey is KHCBZUFCDNOFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F9N/c1-15-2-4-16(5-3-15)30-20(13-28,14-29)19(11-26,12-27)18(9-24,10-25)17(6-21,7-22)8-23/h15-16,30H,2-14H2,1H3.
What are the key properties of N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine?
N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine has a molecular weight of 457.47 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,6-difluoro-2,3,3,4,4,5,5-heptakis(fluoromethyl)hexan-2-yl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 22501127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).