2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate

C18H20ClFN2O2 — CID 67773503

IUPAC2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2cc(Cl)cc(C(C)(C)F)c2)cc1
InChIInChI=1S/C18H20ClFN2O2/c1-18(2,20)13-9-14(19)11-16(10-13)24-15-5-3-12(4-6-15)7-8-23-17(21)22/h3-6,9-11H,7-8H2,1-2H3,(H3,21,22)
InChIKeyKTLJCTTURKOQGC-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate

2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate (PubChem CID 67773503) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate
PubChem CID67773503
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2cc(Cl)cc(C(C)(C)F)c2)cc1
InChIInChI=1S/C18H20ClFN2O2/c1-18(2,20)13-9-14(19)11-16(10-13)24-15-5-3-12(4-6-15)7-8-23-17(21)22/h3-6,9-11H,7-8H2,1-2H3,(H3,21,22)
InChIKeyKTLJCTTURKOQGC-UHFFFAOYSA-N
XLogP4.79
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate?
The IUPAC name of 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate (CID 67773503) is 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate.
What is the SMILES notation for 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate?
The canonical SMILES for 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate is [H]/N=C(\N)OCCc1ccc(Oc2cc(Cl)cc(C(C)(C)F)c2)cc1.
What is the InChIKey of 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate?
The InChIKey is KTLJCTTURKOQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-18(2,20)13-9-14(19)11-16(10-13)24-15-5-3-12(4-6-15)7-8-23-17(21)22/h3-6,9-11H,7-8H2,1-2H3,(H3,21,22).
What are the key properties of 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate?
2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate has a molecular weight of 350.82 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(2-fluoropropan-2-yl)phenoxy]phenyl]ethyl carbamimidate is sourced from PubChem (CID 67773503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).