1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol

C16H14ClF3O3 — CID 143847487

IUPAC1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(Cl)c(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H14ClF3O3/c17-14-6-3-11(15(22)9-21)8-12(14)7-10-1-4-13(5-2-10)23-16(18,19)20/h1-6,8,15,21-22H,7,9H2
InChIKeyNFSMHGKJVWTBFA-UHFFFAOYSA-N
MW346.73 g/mol
LogP3.86
Rot. Bonds5

About 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol

1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol (PubChem CID 143847487) has the molecular formula C16H14ClF3O3 and a molecular weight of 346.73 g/mol. Its IUPAC name is 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol
PubChem CID143847487
Molecular FormulaC16H14ClF3O3
Molecular Weight346.73 g/mol
Exact Mass346.06
IUPAC Name1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(Cl)c(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H14ClF3O3/c17-14-6-3-11(15(22)9-21)8-12(14)7-10-1-4-13(5-2-10)23-16(18,19)20/h1-6,8,15,21-22H,7,9H2
InChIKeyNFSMHGKJVWTBFA-UHFFFAOYSA-N
XLogP3.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
[2-chloro-5-(trifluoromethoxy)phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol (CID 143847487) is 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol is OCC(O)c1ccc(Cl)c(Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol?
The InChIKey is NFSMHGKJVWTBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O3/c17-14-6-3-11(15(22)9-21)8-12(14)7-10-1-4-13(5-2-10)23-16(18,19)20/h1-6,8,15,21-22H,7,9H2.
What are the key properties of 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol?
1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol has a molecular weight of 346.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 143847487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).