3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline

C11H13ClFNO — CID 43119171

IUPAC3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline
SMILESFc1ccc(NCC2CCOC2)cc1Cl
InChIInChI=1S/C11H13ClFNO/c12-10-5-9(1-2-11(10)13)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyKHQMQYULTBJJKN-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline

3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43119171) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline
PubChem CID43119171
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline
SMILESFc1ccc(NCC2CCOC2)cc1Cl
InChIInChI=1S/C11H13ClFNO/c12-10-5-9(1-2-11(10)13)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyKHQMQYULTBJJKN-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-4-fluoro-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline (CID 43119171) is 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline is Fc1ccc(NCC2CCOC2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is KHQMQYULTBJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c12-10-5-9(1-2-11(10)13)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline?
3-chloro-4-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-4-fluoro-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43119171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).