3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

C22H16ClF4NO — CID 71547976

IUPAC3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OCC(c1c(F)cccc1Cl)N2
InChIInChI=1S/C22H16ClF4NO/c1-12-9-14(22(25,26)27)6-7-15(12)13-5-8-18-20(10-13)29-11-19(28-18)21-16(23)3-2-4-17(21)24/h2-10,19,28H,11H2,1H3
InChIKeyYDWIAEKQUQENRD-UHFFFAOYSA-N
MW421.82 g/mol
LogP7.02
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 71547976) has the molecular formula C22H16ClF4NO and a molecular weight of 421.82 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID71547976
Molecular FormulaC22H16ClF4NO
Molecular Weight421.82 g/mol
Exact Mass421.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OCC(c1c(F)cccc1Cl)N2
InChIInChI=1S/C22H16ClF4NO/c1-12-9-14(22(25,26)27)6-7-15(12)13-5-8-18-20(10-13)29-11-19(28-18)21-16(23)3-2-4-17(21)24/h2-10,19,28H,11H2,1H3
InChIKeyYDWIAEKQUQENRD-UHFFFAOYSA-N
XLogP7.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.82
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 71547976) is 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is Cc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OCC(c1c(F)cccc1Cl)N2.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is YDWIAEKQUQENRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4NO/c1-12-9-14(22(25,26)27)6-7-15(12)13-5-8-18-20(10-13)29-11-19(28-18)21-16(23)3-2-4-17(21)24/h2-10,19,28H,11H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 421.82 g/mol, XLogP of 7.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 71547976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).