N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide

C18H17ClFNO3 — CID 54520683

IUPACN-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C18H17ClFNO3/c1-18(2)16(22)15(13-9-11(19)5-8-14(13)24-18)21-17(23)10-3-6-12(20)7-4-10/h3-9,15-16,22H,1-2H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyYPOVGUHJEGYKKK-JKSUJKDBSA-N
MW349.79 g/mol
LogP3.48
Rot. Bonds2

About N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide

N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (PubChem CID 54520683) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
PubChem CID54520683
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC NameN-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C18H17ClFNO3/c1-18(2)16(22)15(13-9-11(19)5-8-14(13)24-18)21-17(23)10-3-6-12(20)7-4-10/h3-9,15-16,22H,1-2H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyYPOVGUHJEGYKKK-JKSUJKDBSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (CID 54520683) is N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide is CC1(C)Oc2ccc(Cl)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
The InChIKey is YPOVGUHJEGYKKK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-18(2)16(22)15(13-9-11(19)5-8-14(13)24-18)21-17(23)10-3-6-12(20)7-4-10/h3-9,15-16,22H,1-2H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide has a molecular weight of 349.79 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 54520683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).