2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C13H19ClFNO — CID 112734641

IUPAC2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCc1cc(NCCOC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-9-7-12(10(14)8-11(9)15)16-5-6-17-13(2,3)4/h7-8,16H,5-6H2,1-4H3
InChIKeyWSAXXMXSQRRCBS-UHFFFAOYSA-N
MW259.75 g/mol
LogP4.01
Rot. Bonds4

About 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 112734641) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
PubChem CID112734641
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCc1cc(NCCOC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-9-7-12(10(14)8-11(9)15)16-5-6-17-13(2,3)4/h7-8,16H,5-6H2,1-4H3
InChIKeyWSAXXMXSQRRCBS-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline
CID 112589100
2-chloro-5-methoxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112588961
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
3-(2-chloro-5-fluoro-4-methylanilino)propan-1-ol
CID 115216703
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589304
N'-(2-chloro-5-fluoro-4-methylphenyl)methanediamine
CID 115225495
2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
CID 113445488
1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol
CID 112734648
3-chloro-N-(2-chloro-4-fluoro-5-methylphenyl)propanamide
CID 130520854
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 112734641) is 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is Cc1cc(NCCOC(C)(C)C)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The InChIKey is WSAXXMXSQRRCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9-7-12(10(14)8-11(9)15)16-5-6-17-13(2,3)4/h7-8,16H,5-6H2,1-4H3.
What are the key properties of 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 259.75 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 112734641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).