4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline

C20H16ClF2N — CID 171448905

IUPAC4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(F)c(Cl)c(F)c2)cc1
InChIInChI=1S/C20H16ClF2N/c1-13-3-7-15(8-4-13)24(16-9-5-14(2)6-10-16)17-11-18(22)20(21)19(23)12-17/h3-12H,1-2H3
InChIKeyWXDMMNNWHHOZEH-UHFFFAOYSA-N
MW343.80 g/mol
LogP6.70
Rot. Bonds3

About 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline

4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline (PubChem CID 171448905) has the molecular formula C20H16ClF2N and a molecular weight of 343.80 g/mol. Its IUPAC name is 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline
PubChem CID171448905
Molecular FormulaC20H16ClF2N
Molecular Weight343.80 g/mol
Exact Mass343.09
IUPAC Name4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(F)c(Cl)c(F)c2)cc1
InChIInChI=1S/C20H16ClF2N/c1-13-3-7-15(8-4-13)24(16-9-5-14(2)6-10-16)17-11-18(22)20(21)19(23)12-17/h3-12H,1-2H3
InChIKeyWXDMMNNWHHOZEH-UHFFFAOYSA-N
XLogP6.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.80
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline?
The IUPAC name of 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline (CID 171448905) is 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline.
What is the SMILES notation for 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline?
The canonical SMILES for 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2cc(F)c(Cl)c(F)c2)cc1.
What is the InChIKey of 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline?
The InChIKey is WXDMMNNWHHOZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N/c1-13-3-7-15(8-4-13)24(16-9-5-14(2)6-10-16)17-11-18(22)20(21)19(23)12-17/h3-12H,1-2H3.
What are the key properties of 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline?
4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline has a molecular weight of 343.80 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline is sourced from PubChem (CID 171448905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).