2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine

C21H21Cl2F2N5 — CID 171793317

IUPAC2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine
SMILESNC(N)=NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)ccc31)CC(F)(F)CC2
InChIInChI=1S/C21H21Cl2F2N5/c22-16-3-1-13(10-17(16)23)29-12-2-4-18-14(9-12)15-11-21(24,25)6-5-19(15)30(18)8-7-28-20(26)27/h1-4,9-10,29H,5-8,11H2,(H4,26,27,28)
InChIKeyKEXUFILCIQGTOY-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.09
Rot. Bonds5

About 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine

2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine (PubChem CID 171793317) has the molecular formula C21H21Cl2F2N5 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine
PubChem CID171793317
Molecular FormulaC21H21Cl2F2N5
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine
SMILESNC(N)=NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)ccc31)CC(F)(F)CC2
InChIInChI=1S/C21H21Cl2F2N5/c22-16-3-1-13(10-17(16)23)29-12-2-4-18-14(9-12)15-11-21(24,25)6-5-19(15)30(18)8-7-28-20(26)27/h1-4,9-10,29H,5-8,11H2,(H4,26,27,28)
InChIKeyKEXUFILCIQGTOY-UHFFFAOYSA-N
XLogP5.09
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine (CID 171793317) is 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine is NC(N)=NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)ccc31)CC(F)(F)CC2.
What is the InChIKey of 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine?
The InChIKey is KEXUFILCIQGTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N5/c22-16-3-1-13(10-17(16)23)29-12-2-4-18-14(9-12)15-11-21(24,25)6-5-19(15)30(18)8-7-28-20(26)27/h1-4,9-10,29H,5-8,11H2,(H4,26,27,28).
What are the key properties of 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine?
2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine has a molecular weight of 452.34 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine is sourced from PubChem (CID 171793317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).