(4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine

C11H22F2N2 — CID 145185621

IUPAC(4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine
SMILESC=C(NCC)C(F)(F)[C@H](C)[C@@H](N)C(C)C
InChIInChI=1S/C11H22F2N2/c1-6-15-9(5)11(12,13)8(4)10(14)7(2)3/h7-8,10,15H,5-6,14H2,1-4H3/t8-,10+/m1/s1
InChIKeyPEVCHBGMUWLWKW-SCZZXKLOSA-N
MW220.31 g/mol
LogP2.36
Rot. Bonds6

About (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine

(4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine (PubChem CID 145185621) has the molecular formula C11H22F2N2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine.

Molecular Properties

Compound Name(4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine
PubChem CID145185621
Molecular FormulaC11H22F2N2
Molecular Weight220.31 g/mol
Exact Mass220.18
IUPAC Name(4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine
SMILESC=C(NCC)C(F)(F)[C@H](C)[C@@H](N)C(C)C
InChIInChI=1S/C11H22F2N2/c1-6-15-9(5)11(12,13)8(4)10(14)7(2)3/h7-8,10,15H,5-6,14H2,1-4H3/t8-,10+/m1/s1
InChIKeyPEVCHBGMUWLWKW-SCZZXKLOSA-N
XLogP2.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
The IUPAC name of (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine (CID 145185621) is (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine.
What is the SMILES notation for (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
The canonical SMILES for (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine is C=C(NCC)C(F)(F)[C@H](C)[C@@H](N)C(C)C.
What is the InChIKey of (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
The InChIKey is PEVCHBGMUWLWKW-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H22F2N2/c1-6-15-9(5)11(12,13)8(4)10(14)7(2)3/h7-8,10,15H,5-6,14H2,1-4H3/t8-,10+/m1/s1.
What are the key properties of (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
(4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine has a molecular weight of 220.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-N-ethyl-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine is sourced from PubChem (CID 145185621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).