2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine

C18H26F4N2 — CID 123849205

IUPAC2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine
SMILESC/C(=N\Cc1cc(C(C)(F)F)cc(C(C)(F)F)c1)C(N)CC(C)C
InChIInChI=1S/C18H26F4N2/c1-11(2)6-16(23)12(3)24-10-13-7-14(17(4,19)20)9-15(8-13)18(5,21)22/h7-9,11,16H,6,10,23H2,1-5H3/b24-12+
InChIKeyFCPYUATYVHIADO-WYMPLXKRSA-N
MW346.41 g/mol
LogP5.24
Rot. Bonds7

About 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine

2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine (PubChem CID 123849205) has the molecular formula C18H26F4N2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine.

Molecular Properties

Compound Name2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine
PubChem CID123849205
Molecular FormulaC18H26F4N2
Molecular Weight346.41 g/mol
Exact Mass346.20
IUPAC Name2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine
SMILESC/C(=N\Cc1cc(C(C)(F)F)cc(C(C)(F)F)c1)C(N)CC(C)C
InChIInChI=1S/C18H26F4N2/c1-11(2)6-16(23)12(3)24-10-13-7-14(17(4,19)20)9-15(8-13)18(5,21)22/h7-9,11,16H,6,10,23H2,1-5H3/b24-12+
InChIKeyFCPYUATYVHIADO-WYMPLXKRSA-N
XLogP5.24
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine?
The IUPAC name of 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine (CID 123849205) is 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine.
What is the SMILES notation for 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine?
The canonical SMILES for 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine is C/C(=N\Cc1cc(C(C)(F)F)cc(C(C)(F)F)c1)C(N)CC(C)C.
What is the InChIKey of 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine?
The InChIKey is FCPYUATYVHIADO-WYMPLXKRSA-N. The full InChI is InChI=1S/C18H26F4N2/c1-11(2)6-16(23)12(3)24-10-13-7-14(17(4,19)20)9-15(8-13)18(5,21)22/h7-9,11,16H,6,10,23H2,1-5H3/b24-12+.
What are the key properties of 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine?
2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine has a molecular weight of 346.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(1,1-difluoroethyl)phenyl]methylimino]-5-methylhexan-3-amine is sourced from PubChem (CID 123849205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).