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

C14H28F2N2 — CID 145185610

IUPAC(4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine
SMILESC=C(NCC(C)(C)C)C(F)(F)[C@H](C)[C@@H](N)C(C)C
InChIInChI=1S/C14H28F2N2/c1-9(2)12(17)10(3)14(15,16)11(4)18-8-13(5,6)7/h9-10,12,18H,4,8,17H2,1-3,5-7H3/t10-,12+/m1/s1
InChIKeySROMBHQIJXBFQG-PWSUYJOCSA-N
MW262.39 g/mol
LogP3.39
Rot. Bonds6

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

(4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine (PubChem CID 145185610) has the molecular formula C14H28F2N2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine.

Molecular Properties

Compound Name(4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine
PubChem CID145185610
Molecular FormulaC14H28F2N2
Molecular Weight262.39 g/mol
Exact Mass262.22
IUPAC Name(4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine
SMILESC=C(NCC(C)(C)C)C(F)(F)[C@H](C)[C@@H](N)C(C)C
InChIInChI=1S/C14H28F2N2/c1-9(2)12(17)10(3)14(15,16)11(4)18-8-13(5,6)7/h9-10,12,18H,4,8,17H2,1-3,5-7H3/t10-,12+/m1/s1
InChIKeySROMBHQIJXBFQG-PWSUYJOCSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.39
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-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
The IUPAC name of (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine (CID 145185610) is (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine.
What is the SMILES notation for (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
The canonical SMILES for (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine is C=C(NCC(C)(C)C)C(F)(F)[C@H](C)[C@@H](N)C(C)C.
What is the InChIKey of (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
The InChIKey is SROMBHQIJXBFQG-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H28F2N2/c1-9(2)12(17)10(3)14(15,16)11(4)18-8-13(5,6)7/h9-10,12,18H,4,8,17H2,1-3,5-7H3/t10-,12+/m1/s1.
What are the key properties of (4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine?
(4R,5S)-2-N-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine has a molecular weight of 262.39 g/mol, XLogP of 3.39, 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-(2,2-dimethylpropyl)-3,3-difluoro-4,6-dimethylhept-1-ene-2,5-diamine is sourced from PubChem (CID 145185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).