4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C11H12ClF4NO — CID 54961611

IUPAC4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESFc1cc(Cl)ccc1NCCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF4NO/c12-8-2-3-10(9(13)6-8)17-4-1-5-18-7-11(14,15)16/h2-3,6,17H,1,4-5,7H2
InChIKeyHWLTYDOAFLPVLZ-UHFFFAOYSA-N
MW285.67 g/mol
LogP3.86
Rot. Bonds6

About 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 54961611) has the molecular formula C11H12ClF4NO and a molecular weight of 285.67 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID54961611
Molecular FormulaC11H12ClF4NO
Molecular Weight285.67 g/mol
Exact Mass285.05
IUPAC Name4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESFc1cc(Cl)ccc1NCCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF4NO/c12-8-2-3-10(9(13)6-8)17-4-1-5-18-7-11(14,15)16/h2-3,6,17H,1,4-5,7H2
InChIKeyHWLTYDOAFLPVLZ-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.86
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

N-[3-chloro-4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetamide
CID 71857332
2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 63487839
5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 107591892
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697
4-chloro-2-fluoro-N-heptylaniline
CID 43716552
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
CID 103409498
4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491160
3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961605
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55032016
4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
CID 28904711

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 54961611) is 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is Fc1cc(Cl)ccc1NCCCOCC(F)(F)F.
What is the InChIKey of 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is HWLTYDOAFLPVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF4NO/c12-8-2-3-10(9(13)6-8)17-4-1-5-18-7-11(14,15)16/h2-3,6,17H,1,4-5,7H2.
What are the key properties of 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 285.67 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 54961611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).