4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol

C18H17Cl2F3O2 — CID 146484406

IUPAC4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3O2/c1-17(2,11-3-5-13(24)6-4-11)12-9-14(19)16(15(20)10-12)25-8-7-18(21,22)23/h3-6,9-10,24H,7-8H2,1-2H3
InChIKeyNFHKVXOWORPPPU-UHFFFAOYSA-N
MW393.23 g/mol
LogP6.36
Rot. Bonds5

About 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol

4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol (PubChem CID 146484406) has the molecular formula C18H17Cl2F3O2 and a molecular weight of 393.23 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol
PubChem CID146484406
Molecular FormulaC18H17Cl2F3O2
Molecular Weight393.23 g/mol
Exact Mass392.06
IUPAC Name4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3O2/c1-17(2,11-3-5-13(24)6-4-11)12-9-14(19)16(15(20)10-12)25-8-7-18(21,22)23/h3-6,9-10,24H,7-8H2,1-2H3
InChIKeyNFHKVXOWORPPPU-UHFFFAOYSA-N
XLogP6.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.23
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol (CID 146484406) is 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol?
The InChIKey is NFHKVXOWORPPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3O2/c1-17(2,11-3-5-13(24)6-4-11)12-9-14(19)16(15(20)10-12)25-8-7-18(21,22)23/h3-6,9-10,24H,7-8H2,1-2H3.
What are the key properties of 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol?
4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol has a molecular weight of 393.23 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol is sourced from PubChem (CID 146484406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).