1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea

C18H16ClF3N2O2 — CID 11315133

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea
SMILESO=C(Nc1ccc2c(c1)CC(O)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O2/c19-16-6-4-13(9-15(16)18(20,21)22)24-17(26)23-12-3-1-10-2-5-14(25)8-11(10)7-12/h1,3-4,6-7,9,14,25H,2,5,8H2,(H2,23,24,26)
InChIKeyYTOHPRUVDHPNRK-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.85
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea (PubChem CID 11315133) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea
PubChem CID11315133
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea
SMILESO=C(Nc1ccc2c(c1)CC(O)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O2/c19-16-6-4-13(9-15(16)18(20,21)22)24-17(26)23-12-3-1-10-2-5-14(25)8-11(10)7-12/h1,3-4,6-7,9,14,25H,2,5,8H2,(H2,23,24,26)
InChIKeyYTOHPRUVDHPNRK-UHFFFAOYSA-N
XLogP4.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea (CID 11315133) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea is O=C(Nc1ccc2c(c1)CC(O)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea?
The InChIKey is YTOHPRUVDHPNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c19-16-6-4-13(9-15(16)18(20,21)22)24-17(26)23-12-3-1-10-2-5-14(25)8-11(10)7-12/h1,3-4,6-7,9,14,25H,2,5,8H2,(H2,23,24,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea has a molecular weight of 384.79 g/mol, XLogP of 4.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 11315133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).