[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine

C21H34F2N2O — CID 172585781

IUPAC[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine
SMILESC/C=C(\N=C(\c1ccc(CO)cc1)C(C)CC)C(C)(F)F.CC(C)CN
InChIInChI=1S/C17H23F2NO.C4H11N/c1-5-12(3)16(20-15(6-2)17(4,18)19)14-9-7-13(11-21)8-10-14;1-4(2)3-5/h6-10,12,21H,5,11H2,1-4H3;4H,3,5H2,1-2H3/b15-6-,20-16+;
InChIKeyDANMUVQXZOKXLJ-FFZPHKRZSA-N
MW368.51 g/mol
LogP5.17
Rot. Bonds7

About [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine

[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine (PubChem CID 172585781) has the molecular formula C21H34F2N2O and a molecular weight of 368.51 g/mol. Its IUPAC name is [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine.

Molecular Properties

Compound Name[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine
PubChem CID172585781
Molecular FormulaC21H34F2N2O
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine
SMILESC/C=C(\N=C(\c1ccc(CO)cc1)C(C)CC)C(C)(F)F.CC(C)CN
InChIInChI=1S/C17H23F2NO.C4H11N/c1-5-12(3)16(20-15(6-2)17(4,18)19)14-9-7-13(11-21)8-10-14;1-4(2)3-5/h6-10,12,21H,5,11H2,1-4H3;4H,3,5H2,1-2H3/b15-6-,20-16+;
InChIKeyDANMUVQXZOKXLJ-FFZPHKRZSA-N
XLogP5.17
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine?
The IUPAC name of [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine (CID 172585781) is [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine.
What is the SMILES notation for [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine?
The canonical SMILES for [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine is C/C=C(\N=C(\c1ccc(CO)cc1)C(C)CC)C(C)(F)F.CC(C)CN.
What is the InChIKey of [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine?
The InChIKey is DANMUVQXZOKXLJ-FFZPHKRZSA-N. The full InChI is InChI=1S/C17H23F2NO.C4H11N/c1-5-12(3)16(20-15(6-2)17(4,18)19)14-9-7-13(11-21)8-10-14;1-4(2)3-5/h6-10,12,21H,5,11H2,1-4H3;4H,3,5H2,1-2H3/b15-6-,20-16+;.
What are the key properties of [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine?
[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine has a molecular weight of 368.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine is sourced from PubChem (CID 172585781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).