2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

C15H19ClFNO — CID 102896790

IUPAC2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESFc1ccc(NCC2CCC3(CCCC3)O2)c(Cl)c1
InChIInChI=1S/C15H19ClFNO/c16-13-9-11(17)3-4-14(13)18-10-12-5-8-15(19-12)6-1-2-7-15/h3-4,9,12,18H,1-2,5-8,10H2
InChIKeyPCZPDFBXWFCOBQ-UHFFFAOYSA-N
MW283.77 g/mol
LogP4.38
Rot. Bonds3

About 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (PubChem CID 102896790) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
PubChem CID102896790
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESFc1ccc(NCC2CCC3(CCCC3)O2)c(Cl)c1
InChIInChI=1S/C15H19ClFNO/c16-13-9-11(17)3-4-14(13)18-10-12-5-8-15(19-12)6-1-2-7-15/h3-4,9,12,18H,1-2,5-8,10H2
InChIKeyPCZPDFBXWFCOBQ-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 107606565
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896565
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
2-chloro-N-(cyclopentylmethyl)-4-fluoroaniline
CID 61343734
2-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506
N-[(2,4-difluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897175
2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577
N-[(4-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896687
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896931
2-ethoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896587

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (CID 102896790) is 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is Fc1ccc(NCC2CCC3(CCCC3)O2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The InChIKey is PCZPDFBXWFCOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c16-13-9-11(17)3-4-14(13)18-10-12-5-8-15(19-12)6-1-2-7-15/h3-4,9,12,18H,1-2,5-8,10H2.
What are the key properties of 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline has a molecular weight of 283.77 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is sourced from PubChem (CID 102896790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).