4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine

C21H24ClFN2 — CID 138646880

IUPAC4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine
SMILESC=CC(c1cccc(Cl)c1F)C(C)Nc1ccc(C(=C)CC)cc1N
InChIInChI=1S/C21H24ClFN2/c1-5-13(3)15-10-11-20(19(24)12-15)25-14(4)16(6-2)17-8-7-9-18(22)21(17)23/h6-12,14,16,25H,2-3,5,24H2,1,4H3
InChIKeyXNCLSKGCMFUIJW-UHFFFAOYSA-N
MW358.89 g/mol
LogP6.25
Rot. Bonds7

About 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine

4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine (PubChem CID 138646880) has the molecular formula C21H24ClFN2 and a molecular weight of 358.89 g/mol. Its IUPAC name is 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine
PubChem CID138646880
Molecular FormulaC21H24ClFN2
Molecular Weight358.89 g/mol
Exact Mass358.16
IUPAC Name4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine
SMILESC=CC(c1cccc(Cl)c1F)C(C)Nc1ccc(C(=C)CC)cc1N
InChIInChI=1S/C21H24ClFN2/c1-5-13(3)15-10-11-20(19(24)12-15)25-14(4)16(6-2)17-8-7-9-18(22)21(17)23/h6-12,14,16,25H,2-3,5,24H2,1,4H3
InChIKeyXNCLSKGCMFUIJW-UHFFFAOYSA-N
XLogP6.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine?
The IUPAC name of 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine (CID 138646880) is 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine?
The canonical SMILES for 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine is C=CC(c1cccc(Cl)c1F)C(C)Nc1ccc(C(=C)CC)cc1N.
What is the InChIKey of 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine?
The InChIKey is XNCLSKGCMFUIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2/c1-5-13(3)15-10-11-20(19(24)12-15)25-14(4)16(6-2)17-8-7-9-18(22)21(17)23/h6-12,14,16,25H,2-3,5,24H2,1,4H3.
What are the key properties of 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine?
4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine has a molecular weight of 358.89 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 138646880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).