3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine

C13H14ClFN2 — CID 175313553

IUPAC3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCC1(c2ccc(F)c(Cl)c2)C=C(N)C=CC1N
InChIInChI=1S/C13H14ClFN2/c1-13(7-9(16)3-5-12(13)17)8-2-4-11(15)10(14)6-8/h2-7,12H,16-17H2,1H3
InChIKeyHXBIHJIWTQPGKU-UHFFFAOYSA-N
MW252.72 g/mol
LogP2.48
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine

3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 175313553) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine
PubChem CID175313553
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCC1(c2ccc(F)c(Cl)c2)C=C(N)C=CC1N
InChIInChI=1S/C13H14ClFN2/c1-13(7-9(16)3-5-12(13)17)8-2-4-11(15)10(14)6-8/h2-7,12H,16-17H2,1H3
InChIKeyHXBIHJIWTQPGKU-UHFFFAOYSA-N
XLogP2.48
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine (CID 175313553) is 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine is CC1(c2ccc(F)c(Cl)c2)C=C(N)C=CC1N.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is HXBIHJIWTQPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-13(7-9(16)3-5-12(13)17)8-2-4-11(15)10(14)6-8/h2-7,12H,16-17H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine?
3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 252.72 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-3-methylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 175313553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).