6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine

C32H54ClF4N3O2 — CID 143473331

IUPAC6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine
SMILESC/C=C\C=C/CC.C=O.CC.CC.CCC(O)CCCN.CN.Fc1cc(Cc2ccc(Cl)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4N.C7H12.C6H15NO.2C2H6.CH5N.CH2O/c14-10-1-2-12(19-7-10)5-8-3-9(13(16,17)18)6-11(15)4-8;1-3-5-7-6-4-2;1-2-6(8)4-3-5-7;4*1-2/h1-4,6-7H,5H2;3,5-7H,4H2,1-2H3;6,8H,2-5,7H2,1H3;2*1-2H3;2H2,1H3;1H2/b;5-3-,7-6-;;;;;
InChIKeyRDQIPGJALXIKOJ-JJAANSFNSA-N
MW624.25 g/mol
LogP8.95
Rot. Bonds8

About 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine

6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine (PubChem CID 143473331) has the molecular formula C32H54ClF4N3O2 and a molecular weight of 624.25 g/mol. Its IUPAC name is 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine.

Molecular Properties

Compound Name6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine
PubChem CID143473331
Molecular FormulaC32H54ClF4N3O2
Molecular Weight624.25 g/mol
Exact Mass623.38
IUPAC Name6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine
SMILESC/C=C\C=C/CC.C=O.CC.CC.CCC(O)CCCN.CN.Fc1cc(Cc2ccc(Cl)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4N.C7H12.C6H15NO.2C2H6.CH5N.CH2O/c14-10-1-2-12(19-7-10)5-8-3-9(13(16,17)18)6-11(15)4-8;1-3-5-7-6-4-2;1-2-6(8)4-3-5-7;4*1-2/h1-4,6-7H,5H2;3,5-7H,4H2,1-2H3;6,8H,2-5,7H2,1H3;2*1-2H3;2H2,1H3;1H2/b;5-3-,7-6-;;;;;
InChIKeyRDQIPGJALXIKOJ-JJAANSFNSA-N
XLogP8.95
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine?
The IUPAC name of 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine (CID 143473331) is 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine.
What is the SMILES notation for 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine?
The canonical SMILES for 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine is C/C=C\C=C/CC.C=O.CC.CC.CCC(O)CCCN.CN.Fc1cc(Cc2ccc(Cl)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine?
The InChIKey is RDQIPGJALXIKOJ-JJAANSFNSA-N. The full InChI is InChI=1S/C13H8ClF4N.C7H12.C6H15NO.2C2H6.CH5N.CH2O/c14-10-1-2-12(19-7-10)5-8-3-9(13(16,17)18)6-11(15)4-8;1-3-5-7-6-4-2;1-2-6(8)4-3-5-7;4*1-2/h1-4,6-7H,5H2;3,5-7H,4H2,1-2H3;6,8H,2-5,7H2,1H3;2*1-2H3;2H2,1H3;1H2/b;5-3-,7-6-;;;;;.
What are the key properties of 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine?
6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine has a molecular weight of 624.25 g/mol, XLogP of 8.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexan-3-ol;5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine;ethane;formaldehyde;(2Z,4Z)-hepta-2,4-diene;methanamine is sourced from PubChem (CID 143473331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).