N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine

C15H16ClFN2O — CID 117097512

IUPACN'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
SMILESNCCNc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H16ClFN2O/c16-12-2-1-11(15(17)9-12)10-20-14-5-3-13(4-6-14)19-8-7-18/h1-6,9,19H,7-8,10,18H2
InChIKeyFNIAEORPWFHUOV-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.43
Rot. Bonds6

About N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine

N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine (PubChem CID 117097512) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
PubChem CID117097512
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC NameN'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
SMILESNCCNc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H16ClFN2O/c16-12-2-1-11(15(17)9-12)10-20-14-5-3-13(4-6-14)19-8-7-18/h1-6,9,19H,7-8,10,18H2
InChIKeyFNIAEORPWFHUOV-UHFFFAOYSA-N
XLogP3.43
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
CID 117097753
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 104980107
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide
CID 114849176
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114847795
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382016
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanol
CID 104980144
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-N'-hydroxyethanimidamide
CID 114849592
[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
CID 114850492
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine (CID 117097512) is N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine is NCCNc1ccc(OCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine?
The InChIKey is FNIAEORPWFHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c16-12-2-1-11(15(17)9-12)10-20-14-5-3-13(4-6-14)19-8-7-18/h1-6,9,19H,7-8,10,18H2.
What are the key properties of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine?
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine has a molecular weight of 294.76 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 117097512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).