2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline

C18H20ClF2N — CID 167225798

IUPAC2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline
SMILESC=C(Nc1cc(C)ccc1Cl)C(=C\CC)/C(F)=C\C(F)=C/C
InChIInChI=1S/C18H20ClF2N/c1-5-7-15(17(21)11-14(20)6-2)13(4)22-18-10-12(3)8-9-16(18)19/h6-11,22H,4-5H2,1-3H3/b14-6+,15-7+,17-11+
InChIKeyVWOVIVDCDKEXRV-KETBVXBOSA-N
MW323.81 g/mol
LogP6.64
Rot. Bonds6

About 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline

2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline (PubChem CID 167225798) has the molecular formula C18H20ClF2N and a molecular weight of 323.81 g/mol. Its IUPAC name is 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline
PubChem CID167225798
Molecular FormulaC18H20ClF2N
Molecular Weight323.81 g/mol
Exact Mass323.13
IUPAC Name2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline
SMILESC=C(Nc1cc(C)ccc1Cl)C(=C\CC)/C(F)=C\C(F)=C/C
InChIInChI=1S/C18H20ClF2N/c1-5-7-15(17(21)11-14(20)6-2)13(4)22-18-10-12(3)8-9-16(18)19/h6-11,22H,4-5H2,1-3H3/b14-6+,15-7+,17-11+
InChIKeyVWOVIVDCDKEXRV-KETBVXBOSA-N
XLogP6.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.81
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline?
The IUPAC name of 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline (CID 167225798) is 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline.
What is the SMILES notation for 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline?
The canonical SMILES for 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline is C=C(Nc1cc(C)ccc1Cl)C(=C\CC)/C(F)=C\C(F)=C/C.
What is the InChIKey of 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline?
The InChIKey is VWOVIVDCDKEXRV-KETBVXBOSA-N. The full InChI is InChI=1S/C18H20ClF2N/c1-5-7-15(17(21)11-14(20)6-2)13(4)22-18-10-12(3)8-9-16(18)19/h6-11,22H,4-5H2,1-3H3/b14-6+,15-7+,17-11+.
What are the key properties of 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline?
2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline has a molecular weight of 323.81 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3E,4E,6E)-4,6-difluoro-3-propylideneocta-1,4,6-trien-2-yl]-5-methylaniline is sourced from PubChem (CID 167225798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).