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

C12H15ClFNO — CID 62384448

IUPAC3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
SMILESFc1ccc(NCC2CCOCC2)cc1Cl
InChIInChI=1S/C12H15ClFNO/c13-11-7-10(1-2-12(11)14)15-8-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyACCBWNLSBAYFAN-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.32
Rot. Bonds3

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

3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline (PubChem CID 62384448) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
PubChem CID62384448
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
SMILESFc1ccc(NCC2CCOCC2)cc1Cl
InChIInChI=1S/C12H15ClFNO/c13-11-7-10(1-2-12(11)14)15-8-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyACCBWNLSBAYFAN-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
CID 114207702
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
CID 166607236
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
2-chloro-5-(oxan-4-ylmethylamino)benzonitrile
CID 62385388
5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]pyridine-2-carboxamide
CID 67969231
3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82834436
3-chloro-4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 83107478
N-(cyclopentylmethyl)-3,4-difluoroaniline
CID 61344637
4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline
CID 62386096
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
CID 63725269
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline (CID 62384448) is 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline is Fc1ccc(NCC2CCOCC2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline?
The InChIKey is ACCBWNLSBAYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-11-7-10(1-2-12(11)14)15-8-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6,8H2.
What are the key properties of 3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline?
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline has a molecular weight of 243.71 g/mol, XLogP of 3.32, 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-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62384448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).