4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline

C12H17ClFNO — CID 61446258

IUPAC4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
SMILESCCN(CCOC)c1ccc(CCl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-3-15(6-7-16-2)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKDNQHYXFJIDHQY-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.04
Rot. Bonds6

About 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline

4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline (PubChem CID 61446258) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
PubChem CID61446258
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
SMILESCCN(CCOC)c1ccc(CCl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-3-15(6-7-16-2)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKDNQHYXFJIDHQY-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005281
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 63009826
4-[ethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 61447013
N-(2-ethoxyethyl)-N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]aniline
CID 63691377
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
CID 63368752
2-[N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]anilino]ethanol
CID 63058478
4-(chloromethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)-2-methylaniline
CID 62123154
2-[N-ethyl-2-fluoro-4-(hydroxymethyl)anilino]ethanol
CID 60981186
4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride
CID 22072566
4-(chloromethyl)-N-(2-methoxyethyl)-2-methyl-N-(2-methylpropyl)aniline
CID 62123152
4-(bromomethyl)-N-ethyl-2,6-difluoro-N-(2-methoxyethyl)aniline
CID 107081493
4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-2,6-difluoroaniline
CID 63698104

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline?
The IUPAC name of 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline (CID 61446258) is 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline is CCN(CCOC)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline?
The InChIKey is KDNQHYXFJIDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-15(6-7-16-2)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline?
4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline has a molecular weight of 245.72 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 61446258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).