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

C20H12BrFN2O — CID 1379850

IUPAC(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C20H12BrFN2O/c21-16-9-12(6-8-17(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/t18-/m1/s1
InChIKeyVOWJLMKKBXGJMR-GOSISDBHSA-N
MW395.23 g/mol
LogP4.96
Rot. Bonds1

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

(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 1379850) has the molecular formula C20H12BrFN2O and a molecular weight of 395.23 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID1379850
Molecular FormulaC20H12BrFN2O
Molecular Weight395.23 g/mol
Exact Mass394.01
IUPAC Name(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C20H12BrFN2O/c21-16-9-12(6-8-17(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/t18-/m1/s1
InChIKeyVOWJLMKKBXGJMR-GOSISDBHSA-N
XLogP4.96
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 159425156
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
2-amino-4-(2,3-dihydro-1-benzofuran-6-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 90665319
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 41316981
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4R)-6-amino-4-(3-bromo-4-fluorophenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1340143
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3296979

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 1379850) is (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(F)c(Br)c1.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is VOWJLMKKBXGJMR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H12BrFN2O/c21-16-9-12(6-8-17(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/t18-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 395.23 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 1379850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).