6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene

C22H31F3O — CID 58660755

IUPAC6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene
SMILESCCCCc1cc(F)c2c(c1)CCC(C1CCC(CCC(F)F)CC1)O2
InChIInChI=1S/C22H31F3O/c1-2-3-4-16-13-18-10-11-20(26-22(18)19(23)14-16)17-8-5-15(6-9-17)7-12-21(24)25/h13-15,17,20-21H,2-12H2,1H3
InChIKeyRFKKSHSGUSFQCW-UHFFFAOYSA-N
MW368.48 g/mol
LogP6.71
Rot. Bonds7

About 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene

6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene (PubChem CID 58660755) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene
PubChem CID58660755
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene
SMILESCCCCc1cc(F)c2c(c1)CCC(C1CCC(CCC(F)F)CC1)O2
InChIInChI=1S/C22H31F3O/c1-2-3-4-16-13-18-10-11-20(26-22(18)19(23)14-16)17-8-5-15(6-9-17)7-12-21(24)25/h13-15,17,20-21H,2-12H2,1H3
InChIKeyRFKKSHSGUSFQCW-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene?
The IUPAC name of 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene (CID 58660755) is 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene is CCCCc1cc(F)c2c(c1)CCC(C1CCC(CCC(F)F)CC1)O2.
What is the InChIKey of 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene?
The InChIKey is RFKKSHSGUSFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O/c1-2-3-4-16-13-18-10-11-20(26-22(18)19(23)14-16)17-8-5-15(6-9-17)7-12-21(24)25/h13-15,17,20-21H,2-12H2,1H3.
What are the key properties of 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene?
6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene has a molecular weight of 368.48 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58660755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).