N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline

C23H28Cl2F2N2 — CID 173294842

IUPACN-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline
SMILESCCC(C)Nc1ccc(-c2ccc(F)c(NCC3CCCCC3)c2Cl)c(F)c1Cl
InChIInChI=1S/C23H28Cl2F2N2/c1-3-14(2)29-19-12-10-17(22(27)21(19)25)16-9-11-18(26)23(20(16)24)28-13-15-7-5-4-6-8-15/h9-12,14-15,28-29H,3-8,13H2,1-2H3
InChIKeyOQJGAIWBJDWVJZ-UHFFFAOYSA-N
MW441.39 g/mol
LogP8.14
Rot. Bonds7

About N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline

N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline (PubChem CID 173294842) has the molecular formula C23H28Cl2F2N2 and a molecular weight of 441.39 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline
PubChem CID173294842
Molecular FormulaC23H28Cl2F2N2
Molecular Weight441.39 g/mol
Exact Mass440.16
IUPAC NameN-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline
SMILESCCC(C)Nc1ccc(-c2ccc(F)c(NCC3CCCCC3)c2Cl)c(F)c1Cl
InChIInChI=1S/C23H28Cl2F2N2/c1-3-14(2)29-19-12-10-17(22(27)21(19)25)16-9-11-18(26)23(20(16)24)28-13-15-7-5-4-6-8-15/h9-12,14-15,28-29H,3-8,13H2,1-2H3
InChIKeyOQJGAIWBJDWVJZ-UHFFFAOYSA-N
XLogP8.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline?
The IUPAC name of N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline (CID 173294842) is N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline.
What is the SMILES notation for N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline?
The canonical SMILES for N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline is CCC(C)Nc1ccc(-c2ccc(F)c(NCC3CCCCC3)c2Cl)c(F)c1Cl.
What is the InChIKey of N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline?
The InChIKey is OQJGAIWBJDWVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2F2N2/c1-3-14(2)29-19-12-10-17(22(27)21(19)25)16-9-11-18(26)23(20(16)24)28-13-15-7-5-4-6-8-15/h9-12,14-15,28-29H,3-8,13H2,1-2H3.
What are the key properties of N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline?
N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline has a molecular weight of 441.39 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline is sourced from PubChem (CID 173294842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).