4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine

C27H24F7N3O2 — CID 159203121

IUPAC4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)F.N#Cc1ccc(F)cc1
InChIInChI=1S/C10H12F3NO.C10H8F3NO.C7H4FN/c2*1-7(10(11,12)13)15-9-4-2-8(6-14)3-5-9;8-7-3-1-6(5-9)2-4-7/h2-5,7H,6,14H2,1H3;2-5,7H,1H3;1-4H
InChIKeyKPNQKHOMRCVBAB-UHFFFAOYSA-N
MW555.49 g/mol
LogP7.06
Rot. Bonds5

About 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine

4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine (PubChem CID 159203121) has the molecular formula C27H24F7N3O2 and a molecular weight of 555.49 g/mol. Its IUPAC name is 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine
PubChem CID159203121
Molecular FormulaC27H24F7N3O2
Molecular Weight555.49 g/mol
Exact Mass555.18
IUPAC Name4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)F.N#Cc1ccc(F)cc1
InChIInChI=1S/C10H12F3NO.C10H8F3NO.C7H4FN/c2*1-7(10(11,12)13)15-9-4-2-8(6-14)3-5-9;8-7-3-1-6(5-9)2-4-7/h2-5,7H,6,14H2,1H3;2-5,7H,1H3;1-4H
InChIKeyKPNQKHOMRCVBAB-UHFFFAOYSA-N
XLogP7.06
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine?
The IUPAC name of 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine (CID 159203121) is 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine.
What is the SMILES notation for 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine?
The canonical SMILES for 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine is CC(Oc1ccc(C#N)cc1)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)F.N#Cc1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine?
The InChIKey is KPNQKHOMRCVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO.C10H8F3NO.C7H4FN/c2*1-7(10(11,12)13)15-9-4-2-8(6-14)3-5-9;8-7-3-1-6(5-9)2-4-7/h2-5,7H,6,14H2,1H3;2-5,7H,1H3;1-4H.
What are the key properties of 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine?
4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine has a molecular weight of 555.49 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzonitrile;4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanamine is sourced from PubChem (CID 159203121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).