(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid

C12H14FNO3 — CID 67362221

IUPAC(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid
SMILESCC1(C)CC(NC(=O)O)c2ccc(F)cc2O1
InChIInChI=1S/C12H14FNO3/c1-12(2)6-9(14-11(15)16)8-4-3-7(13)5-10(8)17-12/h3-5,9,14H,6H2,1-2H3,(H,15,16)
InChIKeyKCQGXMPYFVOYTF-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.70
Rot. Bonds1

About (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid

(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid (PubChem CID 67362221) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid.

Molecular Properties

Compound Name(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid
PubChem CID67362221
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid
SMILESCC1(C)CC(NC(=O)O)c2ccc(F)cc2O1
InChIInChI=1S/C12H14FNO3/c1-12(2)6-9(14-11(15)16)8-4-3-7(13)5-10(8)17-12/h3-5,9,14H,6H2,1-2H3,(H,15,16)
InChIKeyKCQGXMPYFVOYTF-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid?
The IUPAC name of (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid (CID 67362221) is (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid.
What is the SMILES notation for (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid?
The canonical SMILES for (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid is CC1(C)CC(NC(=O)O)c2ccc(F)cc2O1.
What is the InChIKey of (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid?
The InChIKey is KCQGXMPYFVOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(2)6-9(14-11(15)16)8-4-3-7(13)5-10(8)17-12/h3-5,9,14H,6H2,1-2H3,(H,15,16).
What are the key properties of (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid?
(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid has a molecular weight of 239.25 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamic acid is sourced from PubChem (CID 67362221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).