4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride

C14H14BCl2F4N3 — CID 161219762

IUPAC4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride
SMILESCc1cc(N)ccc1Cl.Cc1cc([N+]#N)ccc1Cl.FB(F)F.[F-]
InChIInChI=1S/C7H6ClN2.C7H8ClN.BF3.FH/c1-5-4-6(10-9)2-3-7(5)8;1-5-4-6(9)2-3-7(5)8;2-1(3)4;/h2-4H,1H3;2-4H,9H2,1H3;;1H/q+1;;;/p-1
InChIKeyKFZHCHWJWQCXRX-UHFFFAOYSA-M
MW382.00 g/mol
LogP3.25
Rot. Bonds

About 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride

4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride (PubChem CID 161219762) has the molecular formula C14H14BCl2F4N3 and a molecular weight of 382.00 g/mol. Its IUPAC name is 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride.

Molecular Properties

Compound Name4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride
PubChem CID161219762
Molecular FormulaC14H14BCl2F4N3
Molecular Weight382.00 g/mol
Exact Mass381.06
IUPAC Name4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride
SMILESCc1cc(N)ccc1Cl.Cc1cc([N+]#N)ccc1Cl.FB(F)F.[F-]
InChIInChI=1S/C7H6ClN2.C7H8ClN.BF3.FH/c1-5-4-6(10-9)2-3-7(5)8;1-5-4-6(9)2-3-7(5)8;2-1(3)4;/h2-4H,1H3;2-4H,9H2,1H3;;1H/q+1;;;/p-1
InChIKeyKFZHCHWJWQCXRX-UHFFFAOYSA-M
XLogP3.25
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.00
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride?
The IUPAC name of 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride (CID 161219762) is 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride.
What is the SMILES notation for 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride?
The canonical SMILES for 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride is Cc1cc(N)ccc1Cl.Cc1cc([N+]#N)ccc1Cl.FB(F)F.[F-].
What is the InChIKey of 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride?
The InChIKey is KFZHCHWJWQCXRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6ClN2.C7H8ClN.BF3.FH/c1-5-4-6(10-9)2-3-7(5)8;1-5-4-6(9)2-3-7(5)8;2-1(3)4;/h2-4H,1H3;2-4H,9H2,1H3;;1H/q+1;;;/p-1.
What are the key properties of 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride?
4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride has a molecular weight of 382.00 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylaniline;4-chloro-3-methylbenzenediazonium;trifluoroborane;fluoride is sourced from PubChem (CID 161219762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).