3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline

C15H10Cl3FN2 — CID 107572650

IUPAC3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2c[nH]c3cc(Cl)ccc23)cc1Cl
InChIInChI=1S/C15H10Cl3FN2/c16-9-1-2-11-8(7-21-14(11)3-9)6-20-10-4-12(17)15(19)13(18)5-10/h1-5,7,20-21H,6H2
InChIKeyJNFPSYUFHHICAO-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.88
Rot. Bonds3

About 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline

3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline (PubChem CID 107572650) has the molecular formula C15H10Cl3FN2 and a molecular weight of 343.62 g/mol. Its IUPAC name is 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline
PubChem CID107572650
Molecular FormulaC15H10Cl3FN2
Molecular Weight343.62 g/mol
Exact Mass341.99
IUPAC Name3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2c[nH]c3cc(Cl)ccc23)cc1Cl
InChIInChI=1S/C15H10Cl3FN2/c16-9-1-2-11-8(7-21-14(11)3-9)6-20-10-4-12(17)15(19)13(18)5-10/h1-5,7,20-21H,6H2
InChIKeyJNFPSYUFHHICAO-UHFFFAOYSA-N
XLogP5.88
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylaniline
CID 78968568
3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 107572383
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743
6-chloro-3-(2,2-dimethylpropyl)-1H-indole
CID 59153141
3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107572844
N-[(6-chloro-1H-indol-3-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647861
N-[(6-chloro-1H-indol-3-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 78968570
4-[(6-chloro-1H-indol-3-yl)methylamino]cyclohexan-1-ol
CID 78968534
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826
N-[(6-chloro-1H-indol-3-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940997
N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylcyclohexan-1-amine
CID 78968600

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline (CID 107572650) is 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline is Fc1c(Cl)cc(NCc2c[nH]c3cc(Cl)ccc23)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline?
The InChIKey is JNFPSYUFHHICAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3FN2/c16-9-1-2-11-8(7-21-14(11)3-9)6-20-10-4-12(17)15(19)13(18)5-10/h1-5,7,20-21H,6H2.
What are the key properties of 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline has a molecular weight of 343.62 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107572650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).