N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline

C17H18Cl2FNO — CID 10807218

IUPACN,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline
SMILESFc1cc(OCc2ccccc2)ccc1N(CCCl)CCCl
InChIInChI=1S/C17H18Cl2FNO/c18-8-10-21(11-9-19)17-7-6-15(12-16(17)20)22-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyVCLZBAYIVKOFEZ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.69
Rot. Bonds8

About N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline

N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline (PubChem CID 10807218) has the molecular formula C17H18Cl2FNO and a molecular weight of 342.24 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline
PubChem CID10807218
Molecular FormulaC17H18Cl2FNO
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline
SMILESFc1cc(OCc2ccccc2)ccc1N(CCCl)CCCl
InChIInChI=1S/C17H18Cl2FNO/c18-8-10-21(11-9-19)17-7-6-15(12-16(17)20)22-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyVCLZBAYIVKOFEZ-UHFFFAOYSA-N
XLogP4.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2-iodo-4-phenylmethoxybenzene
CID 18330888
2-fluoro-1-nitroso-4-phenylmethoxybenzene
CID 123801524
1-benzylsulfanyl-2-fluoro-4-phenylmethoxybenzene
CID 167488738
2-[N-(2-hydroxyethyl)-4-phenylmethoxy-2-propan-2-ylanilino]ethanol
CID 10592471
1,3-difluoro-2-methyl-5-phenylmethoxybenzene;ethane
CID 142106571
2-chloro-6-phenylmethoxynaphthalene
CID 125116795
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
2-(dibenzylamino)-5-phenylmethoxybenzonitrile
CID 170987093

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline?
The IUPAC name of N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline (CID 10807218) is N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline is Fc1cc(OCc2ccccc2)ccc1N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline?
The InChIKey is VCLZBAYIVKOFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FNO/c18-8-10-21(11-9-19)17-7-6-15(12-16(17)20)22-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline?
N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline has a molecular weight of 342.24 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline is sourced from PubChem (CID 10807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).