(3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine

C6H6F7N — CID 171229946

IUPAC(3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine
SMILESC=C[C@H](N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7N/c1-2-3(14)4(7,8)5(9,10)6(11,12)13/h2-3H,1,14H2/t3-/m0/s1
InChIKeyNJMNAPSWDIYCKB-VKHMYHEASA-N
MW225.11 g/mol
LogP2.33
Rot. Bonds3

About (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine

(3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine (PubChem CID 171229946) has the molecular formula C6H6F7N and a molecular weight of 225.11 g/mol. Its IUPAC name is (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine.

Molecular Properties

Compound Name(3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine
PubChem CID171229946
Molecular FormulaC6H6F7N
Molecular Weight225.11 g/mol
Exact Mass225.04
IUPAC Name(3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine
SMILESC=C[C@H](N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7N/c1-2-3(14)4(7,8)5(9,10)6(11,12)13/h2-3H,1,14H2/t3-/m0/s1
InChIKeyNJMNAPSWDIYCKB-VKHMYHEASA-N
XLogP2.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-1,1,1,2,2,3,3-heptafluorooct-7-en-4-amine
CID 171229978
(2S)-3,3,4,4,5,5,5-heptafluoropentan-2-amine
CID 96572524
(3R)-4,4,5,5,6,6,6-heptafluorohexan-3-amine;hydrochloride
CID 171210343
1-(4-ethenylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
CID 87974106
1,1,1,4,4,5,5,6,6,6-decafluorohex-2-ene
CID 73177908
3,3,4,4,5,5,5-heptafluoro-2-methylpentanal
CID 86162788
6,6,6-trifluorohex-1-en-3-amine
CID 79954606
(5R)-6,6,7,7,8,8,8-heptafluorooctane-1,5-diamine
CID 171210339
8-ethenyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7,10-dimethylundecane
CID 163735065
1,1,1,2,2,3,3,3-octafluoropropane
CID 6432
prop-2-ene-1,1-diamine;titanium
CID 174369979
10-ethenoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-icosafluorodecane
CID 19765940

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
The IUPAC name of (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine (CID 171229946) is (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine.
What is the SMILES notation for (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
The canonical SMILES for (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine is C=C[C@H](N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
The InChIKey is NJMNAPSWDIYCKB-VKHMYHEASA-N. The full InChI is InChI=1S/C6H6F7N/c1-2-3(14)4(7,8)5(9,10)6(11,12)13/h2-3H,1,14H2/t3-/m0/s1.
What are the key properties of (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
(3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine has a molecular weight of 225.11 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine is sourced from PubChem (CID 171229946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).