2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile

C21H13F3N2O2 — CID 19101000

IUPAC2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)28-14-6-3-5-13(10-14)18-16-9-8-12-4-1-2-7-15(12)19(16)27-20(26)17(18)11-25/h1-10,18H,26H2
InChIKeyMNSQUADLEKCOGJ-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.96
Rot. Bonds2

About 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 19101000) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
PubChem CID19101000
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)28-14-6-3-5-13(10-14)18-16-9-8-12-4-1-2-7-15(12)19(16)27-20(26)17(18)11-25/h1-10,18H,26H2
InChIKeyMNSQUADLEKCOGJ-UHFFFAOYSA-N
XLogP4.96
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
2-amino-4-(2,3-dihydro-1-benzofuran-6-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 90665319
2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3296979
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 41316981
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
CID 155569436
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile
CID 10268521

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile (CID 19101000) is 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is MNSQUADLEKCOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c22-21(23,24)28-14-6-3-5-13(10-14)18-16-9-8-12-4-1-2-7-15(12)19(16)27-20(26)17(18)11-25/h1-10,18H,26H2.
What are the key properties of 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 382.34 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 19101000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).