3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline

C12H15ClFNO — CID 82834436

IUPAC3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCC1CCC(CNc2ccc(F)c(Cl)c2)O1
InChIInChI=1S/C12H15ClFNO/c1-8-2-4-10(16-8)7-15-9-3-5-12(14)11(13)6-9/h3,5-6,8,10,15H,2,4,7H2,1H3
InChIKeyKRWMTGXTDQXFHW-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline

3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline (PubChem CID 82834436) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline
PubChem CID82834436
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCC1CCC(CNc2ccc(F)c(Cl)c2)O1
InChIInChI=1S/C12H15ClFNO/c1-8-2-4-10(16-8)7-15-9-3-5-12(14)11(13)6-9/h3,5-6,8,10,15H,2,4,7H2,1H3
InChIKeyKRWMTGXTDQXFHW-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-fluoro-5-[(5-methyloxolan-2-yl)methylamino]phenyl]methanesulfonamide
CID 82833714
2-chloro-N-[(5-methyloxolan-2-yl)methyl]pyridin-4-amine
CID 82835481
3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
CID 114207702
N-[(5-methyloxolan-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-amine
CID 114262629
N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82834674
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82835785
3-chloro-4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 83107478
4-[(5-methyloxolan-2-yl)methylamino]benzenesulfonamide
CID 82834419
N-[(5-methyloxolan-2-yl)methyl]-1H-indol-5-amine
CID 82834234
3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82833864
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline (CID 82834436) is 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline is CC1CCC(CNc2ccc(F)c(Cl)c2)O1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline?
The InChIKey is KRWMTGXTDQXFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8-2-4-10(16-8)7-15-9-3-5-12(14)11(13)6-9/h3,5-6,8,10,15H,2,4,7H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline?
3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline has a molecular weight of 243.71 g/mol, XLogP of 3.46, 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-[(5-methyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 82834436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).