4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

C19H17Cl2F3N2 — CID 3978108

IUPAC4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl2F3N2/c20-12-5-7-17-14(10-12)13(3-1-2-8-25)18(26-17)15-9-11(19(22,23)24)4-6-16(15)21/h4-7,9-10,26H,1-3,8,25H2
InChIKeyLMXQNKFBYOHKFS-UHFFFAOYSA-N
MW401.26 g/mol
LogP6.44
Rot. Bonds5

About 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3978108) has the molecular formula C19H17Cl2F3N2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3978108
Molecular FormulaC19H17Cl2F3N2
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl2F3N2/c20-12-5-7-17-14(10-12)13(3-1-2-8-25)18(26-17)15-9-11(19(22,23)24)4-6-16(15)21/h4-7,9-10,26H,1-3,8,25H2
InChIKeyLMXQNKFBYOHKFS-UHFFFAOYSA-N
XLogP6.44
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4309280
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-(5-chloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3657414
3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
CID 4022395

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3978108) is 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is LMXQNKFBYOHKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2/c20-12-5-7-17-14(10-12)13(3-1-2-8-25)18(26-17)15-9-11(19(22,23)24)4-6-16(15)21/h4-7,9-10,26H,1-3,8,25H2.
What are the key properties of 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 401.26 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3978108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).