N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine

C18H13ClF3N3O — CID 58137592

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nc3cc(C4=NCCC4)ccc3o2)ccc1Cl
InChIInChI=1S/C18H13ClF3N3O/c19-13-5-4-11(9-12(13)18(20,21)22)24-17-25-15-8-10(3-6-16(15)26-17)14-2-1-7-23-14/h3-6,8-9H,1-2,7H2,(H,24,25)
InChIKeyVVJLKEZDQDVLLW-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.83
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine (PubChem CID 58137592) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine
PubChem CID58137592
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nc3cc(C4=NCCC4)ccc3o2)ccc1Cl
InChIInChI=1S/C18H13ClF3N3O/c19-13-5-4-11(9-12(13)18(20,21)22)24-17-25-15-8-10(3-6-16(15)26-17)14-2-1-7-23-14/h3-6,8-9H,1-2,7H2,(H,24,25)
InChIKeyVVJLKEZDQDVLLW-UHFFFAOYSA-N
XLogP5.83
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
CID 12898686
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
cyclopentyl-[4-[4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]phenyl]phenyl]methanone
CID 67377799
4-chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
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4-chloro-N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(trifluoromethyl)aniline
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2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924846
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridine-2,3-diamine
CID 82059636
4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112863845
N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide
CID 141150787
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508884
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912741

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine (CID 58137592) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine is FC(F)(F)c1cc(Nc2nc3cc(C4=NCCC4)ccc3o2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine?
The InChIKey is VVJLKEZDQDVLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-13-5-4-11(9-12(13)18(20,21)22)24-17-25-15-8-10(3-6-16(15)26-17)14-2-1-7-23-14/h3-6,8-9H,1-2,7H2,(H,24,25).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine has a molecular weight of 379.77 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58137592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).