2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile

C20H12ClFN2O — CID 155516171

IUPAC2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H12ClFN2O/c21-16-8-6-12(9-17(16)22)18-14-7-5-11-3-1-2-4-13(11)19(14)25-20(24)15(18)10-23/h1-9,18H,24H2
InChIKeyDTMOVDKRYMJNHN-UHFFFAOYSA-N
MW350.78 g/mol
LogP4.85
Rot. Bonds1

About 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155516171) has the molecular formula C20H12ClFN2O and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155516171
Molecular FormulaC20H12ClFN2O
Molecular Weight350.78 g/mol
Exact Mass350.06
IUPAC Name2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H12ClFN2O/c21-16-8-6-12(9-17(16)22)18-14-7-5-11-3-1-2-4-13(11)19(14)25-20(24)15(18)10-23/h1-9,18H,24H2
InChIKeyDTMOVDKRYMJNHN-UHFFFAOYSA-N
XLogP4.85
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155516171) is 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is DTMOVDKRYMJNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O/c21-16-8-6-12(9-17(16)22)18-14-7-5-11-3-1-2-4-13(11)19(14)25-20(24)15(18)10-23/h1-9,18H,24H2.
What are the key properties of 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 350.78 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155516171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).