ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde

C15H19F4NO — CID 166106450

IUPACethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde
SMILESCC.CNC[C@]1(c2cc(C(F)(F)F)ccc2C=O)CC1F
InChIInChI=1S/C13H13F4NO.C2H6/c1-18-7-12(5-11(12)14)10-4-9(13(15,16)17)3-2-8(10)6-19;1-2/h2-4,6,11,18H,5,7H2,1H3;1-2H3/t11?,12-;/m0./s1
InChIKeyRPKVJBNTABFZQX-MMFRDWCLSA-N
MW305.32 g/mol
LogP3.74
Rot. Bonds4

About ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde

ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde (PubChem CID 166106450) has the molecular formula C15H19F4NO and a molecular weight of 305.32 g/mol. Its IUPAC name is ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Nameethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde
PubChem CID166106450
Molecular FormulaC15H19F4NO
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Nameethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde
SMILESCC.CNC[C@]1(c2cc(C(F)(F)F)ccc2C=O)CC1F
InChIInChI=1S/C13H13F4NO.C2H6/c1-18-7-12(5-11(12)14)10-4-9(13(15,16)17)3-2-8(10)6-19;1-2/h2-4,6,11,18H,5,7H2,1H3;1-2H3/t11?,12-;/m0./s1
InChIKeyRPKVJBNTABFZQX-MMFRDWCLSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde (CID 166106450) is ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde is CC.CNC[C@]1(c2cc(C(F)(F)F)ccc2C=O)CC1F.
What is the InChIKey of ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is RPKVJBNTABFZQX-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H13F4NO.C2H6/c1-18-7-12(5-11(12)14)10-4-9(13(15,16)17)3-2-8(10)6-19;1-2/h2-4,6,11,18H,5,7H2,1H3;1-2H3/t11?,12-;/m0./s1.
What are the key properties of ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde?
ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 305.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1R)-2-fluoro-1-(methylaminomethyl)cyclopropyl]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 166106450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).