N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline

C16H17ClFNO — CID 114452826

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C16H17ClFNO/c1-2-7-20-16-5-3-15(4-6-16)19-11-12-8-13(17)10-14(18)9-12/h3-6,8-10,19H,2,7,11H2,1H3
InChIKeyANUAXDULAWPARU-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.88
Rot. Bonds6

About N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline

N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline (PubChem CID 114452826) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
PubChem CID114452826
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C16H17ClFNO/c1-2-7-20-16-5-3-15(4-6-16)19-11-12-8-13(17)10-14(18)9-12/h3-6,8-10,19H,2,7,11H2,1H3
InChIKeyANUAXDULAWPARU-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-[4-[(3-chloro-5-fluorophenyl)methylamino]phenyl]propanamide
CID 114452478
N-[(3-chloro-5-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 104937745
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
N-[(5-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 105370985
N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline
CID 114452686

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline (CID 114452826) is N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
The InChIKey is ANUAXDULAWPARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-2-7-20-16-5-3-15(4-6-16)19-11-12-8-13(17)10-14(18)9-12/h3-6,8-10,19H,2,7,11H2,1H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline has a molecular weight of 293.77 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline is sourced from PubChem (CID 114452826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).