3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline

C11H13ClFNO — CID 43122922

IUPAC3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline
SMILESFc1c(Cl)cccc1NCC1CCOC1
InChIInChI=1S/C11H13ClFNO/c12-9-2-1-3-10(11(9)13)14-6-8-4-5-15-7-8/h1-3,8,14H,4-7H2
InChIKeyKSULIWZTTFOMIQ-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline

3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43122922) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline
PubChem CID43122922
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline
SMILESFc1c(Cl)cccc1NCC1CCOC1
InChIInChI=1S/C11H13ClFNO/c12-9-2-1-3-10(11(9)13)14-6-8-4-5-15-7-8/h1-3,8,14H,4-7H2
InChIKeyKSULIWZTTFOMIQ-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline (CID 43122922) is 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline is Fc1c(Cl)cccc1NCC1CCOC1.
What is the InChIKey of 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is KSULIWZTTFOMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c12-9-2-1-3-10(11(9)13)14-6-8-4-5-15-7-8/h1-3,8,14H,4-7H2.
What are the key properties of 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline?
3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 229.68 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43122922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).