(4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine

C11H19F5N2 — CID 145185625

IUPAC(4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine
SMILESC=C(NCC(F)(F)F)C(F)(F)[C@H](C)[C@@H](N)C(C)C
InChIInChI=1S/C11H19F5N2/c1-6(2)9(17)7(3)11(15,16)8(4)18-5-10(12,13)14/h6-7,9,18H,4-5,17H2,1-3H3/t7-,9+/m1/s1
InChIKeyBNSWUSPKVQJWGL-APPZFPTMSA-N
MW274.28 g/mol
LogP2.91
Rot. Bonds6

About (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine

(4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine (PubChem CID 145185625) has the molecular formula C11H19F5N2 and a molecular weight of 274.28 g/mol. Its IUPAC name is (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine.

Molecular Properties

Compound Name(4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine
PubChem CID145185625
Molecular FormulaC11H19F5N2
Molecular Weight274.28 g/mol
Exact Mass274.15
IUPAC Name(4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine
SMILESC=C(NCC(F)(F)F)C(F)(F)[C@H](C)[C@@H](N)C(C)C
InChIInChI=1S/C11H19F5N2/c1-6(2)9(17)7(3)11(15,16)8(4)18-5-10(12,13)14/h6-7,9,18H,4-5,17H2,1-3H3/t7-,9+/m1/s1
InChIKeyBNSWUSPKVQJWGL-APPZFPTMSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine?
The IUPAC name of (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine (CID 145185625) is (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine.
What is the SMILES notation for (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine?
The canonical SMILES for (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine is C=C(NCC(F)(F)F)C(F)(F)[C@H](C)[C@@H](N)C(C)C.
What is the InChIKey of (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine?
The InChIKey is BNSWUSPKVQJWGL-APPZFPTMSA-N. The full InChI is InChI=1S/C11H19F5N2/c1-6(2)9(17)7(3)11(15,16)8(4)18-5-10(12,13)14/h6-7,9,18H,4-5,17H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine?
(4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine has a molecular weight of 274.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3-difluoro-4,6-dimethyl-2-N-(2,2,2-trifluoroethyl)hept-1-ene-2,5-diamine is sourced from PubChem (CID 145185625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).