N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine

C15H28FN3 — CID 129289920

IUPACN-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1C=CC(C(C)N)=CC1CF
InChIInChI=1S/C15H28FN3/c1-4-19(5-2)9-8-18-15-7-6-13(12(3)17)10-14(15)11-16/h6-7,10,12,14-15,18H,4-5,8-9,11,17H2,1-3H3
InChIKeySOWUKIRTUQIZEE-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.72
Rot. Bonds8

About N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine

N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 129289920) has the molecular formula C15H28FN3 and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID129289920
Molecular FormulaC15H28FN3
Molecular Weight269.41 g/mol
Exact Mass269.23
IUPAC NameN-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1C=CC(C(C)N)=CC1CF
InChIInChI=1S/C15H28FN3/c1-4-19(5-2)9-8-18-15-7-6-13(12(3)17)10-14(15)11-16/h6-7,10,12,14-15,18H,4-5,8-9,11,17H2,1-3H3
InChIKeySOWUKIRTUQIZEE-UHFFFAOYSA-N
XLogP1.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine (CID 129289920) is N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC1C=CC(C(C)N)=CC1CF.
What is the InChIKey of N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is SOWUKIRTUQIZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN3/c1-4-19(5-2)9-8-18-15-7-6-13(12(3)17)10-14(15)11-16/h6-7,10,12,14-15,18H,4-5,8-9,11,17H2,1-3H3.
What are the key properties of N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine?
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 269.41 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 129289920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).