N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide

C12H13ClF3N3 — CID 170064654

IUPACN-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C/c1[nH]c(C2CCC(F)(F)C2)c(Cl)c1F
InChIInChI=1S/C12H13ClF3N3/c1-6(17)18-5-8-10(14)9(13)11(19-8)7-2-3-12(15,16)4-7/h5,7,17,19H,2-4H2,1H3/b17-6+,18-5+
InChIKeyCDOOTCOJKVVOMY-MBWYQGNBSA-N
MW291.70 g/mol
LogP4.13
Rot. Bonds2

About N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide

N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide (PubChem CID 170064654) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide.

Molecular Properties

Compound NameN-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide
PubChem CID170064654
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC NameN-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C/c1[nH]c(C2CCC(F)(F)C2)c(Cl)c1F
InChIInChI=1S/C12H13ClF3N3/c1-6(17)18-5-8-10(14)9(13)11(19-8)7-2-3-12(15,16)4-7/h5,7,17,19H,2-4H2,1H3/b17-6+,18-5+
InChIKeyCDOOTCOJKVVOMY-MBWYQGNBSA-N
XLogP4.13
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide?
The IUPAC name of N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide (CID 170064654) is N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide.
What is the SMILES notation for N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide?
The canonical SMILES for N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide is [H]/N=C(C)/N=C/c1[nH]c(C2CCC(F)(F)C2)c(Cl)c1F.
What is the InChIKey of N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide?
The InChIKey is CDOOTCOJKVVOMY-MBWYQGNBSA-N. The full InChI is InChI=1S/C12H13ClF3N3/c1-6(17)18-5-8-10(14)9(13)11(19-8)7-2-3-12(15,16)4-7/h5,7,17,19H,2-4H2,1H3/b17-6+,18-5+.
What are the key properties of N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide?
N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide has a molecular weight of 291.70 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-5-(3,3-difluorocyclopentyl)-3-fluoro-1H-pyrrol-2-yl]methylidene]ethanimidamide is sourced from PubChem (CID 170064654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).