2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine

C17H29FN2 — CID 43830332

IUPAC2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine
SMILESCCN(CC)C(C)C(N)(CC(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H29FN2/c1-6-20(7-2)14(5)17(19,12-13(3)4)15-8-10-16(18)11-9-15/h8-11,13-14H,6-7,12,19H2,1-5H3
InChIKeyVFSCLELROTXRLO-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.76
Rot. Bonds7

About 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine

2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine (PubChem CID 43830332) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine
PubChem CID43830332
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine
SMILESCCN(CC)C(C)C(N)(CC(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H29FN2/c1-6-20(7-2)14(5)17(19,12-13(3)4)15-8-10-16(18)11-9-15/h8-11,13-14H,6-7,12,19H2,1-5H3
InChIKeyVFSCLELROTXRLO-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine?
The IUPAC name of 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine (CID 43830332) is 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine.
What is the SMILES notation for 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine?
The canonical SMILES for 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine is CCN(CC)C(C)C(N)(CC(C)C)c1ccc(F)cc1.
What is the InChIKey of 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine?
The InChIKey is VFSCLELROTXRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2/c1-6-20(7-2)14(5)17(19,12-13(3)4)15-8-10-16(18)11-9-15/h8-11,13-14H,6-7,12,19H2,1-5H3.
What are the key properties of 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine?
2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine has a molecular weight of 280.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-3-(4-fluorophenyl)-5-methylhexane-2,3-diamine is sourced from PubChem (CID 43830332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).