(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid

C9H16F3NO3 — CID 90115447

IUPAC(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid
SMILESCC(C)(O)C(CCCC(F)(F)F)NC(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,16)6(13-7(14)15)4-3-5-9(10,11)12/h6,13,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyQYIVFTNYQZICLW-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.13
Rot. Bonds5

About (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid

(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid (PubChem CID 90115447) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid.

Molecular Properties

Compound Name(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid
PubChem CID90115447
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid
SMILESCC(C)(O)C(CCCC(F)(F)F)NC(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,16)6(13-7(14)15)4-3-5-9(10,11)12/h6,13,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyQYIVFTNYQZICLW-UHFFFAOYSA-N
XLogP2.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The IUPAC name of (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid (CID 90115447) is (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid.
What is the SMILES notation for (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The canonical SMILES for (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid is CC(C)(O)C(CCCC(F)(F)F)NC(=O)O.
What is the InChIKey of (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The InChIKey is QYIVFTNYQZICLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,16)6(13-7(14)15)4-3-5-9(10,11)12/h6,13,16H,3-5H2,1-2H3,(H,14,15).
What are the key properties of (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid has a molecular weight of 243.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid is sourced from PubChem (CID 90115447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).