[3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium

C14H14ClFN+ — CID 137349573

IUPAC[3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium
SMILESCc1cc(F)ccc1-c1ccc(C[NH3+])cc1Cl
InChIInChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1
InChIKeyNTGIJTSMASUCKW-UHFFFAOYSA-O
MW250.72 g/mol
LogP3.20
Rot. Bonds2

About [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium

[3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium (PubChem CID 137349573) has the molecular formula C14H14ClFN+ and a molecular weight of 250.72 g/mol. Its IUPAC name is [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium.

Molecular Properties

Compound Name[3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium
PubChem CID137349573
Molecular FormulaC14H14ClFN+
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name[3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium
SMILESCc1cc(F)ccc1-c1ccc(C[NH3+])cc1Cl
InChIInChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1
InChIKeyNTGIJTSMASUCKW-UHFFFAOYSA-O
XLogP3.20
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium?
The IUPAC name of [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium (CID 137349573) is [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium.
What is the SMILES notation for [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium?
The canonical SMILES for [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium is Cc1cc(F)ccc1-c1ccc(C[NH3+])cc1Cl.
What is the InChIKey of [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium?
The InChIKey is NTGIJTSMASUCKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1.
What are the key properties of [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium?
[3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium has a molecular weight of 250.72 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-fluoro-2-methylphenyl)phenyl]methylazanium is sourced from PubChem (CID 137349573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).