4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile

C15H18FN3 — CID 106600255

IUPAC4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CC2CCCN2)C2CC2)c(F)c1
InChIInChI=1S/C15H18FN3/c16-14-8-11(9-17)3-6-15(14)19(13-4-5-13)10-12-2-1-7-18-12/h3,6,8,12-13,18H,1-2,4-5,7,10H2
InChIKeyPOSGRZIOKPVPAX-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.42
Rot. Bonds4

About 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile

4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile (PubChem CID 106600255) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
PubChem CID106600255
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CC2CCCN2)C2CC2)c(F)c1
InChIInChI=1S/C15H18FN3/c16-14-8-11(9-17)3-6-15(14)19(13-4-5-13)10-12-2-1-7-18-12/h3,6,8,12-13,18H,1-2,4-5,7,10H2
InChIKeyPOSGRZIOKPVPAX-UHFFFAOYSA-N
XLogP2.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506
4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641184
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106600163
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509
3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641555
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile (CID 106600255) is 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(N(CC2CCCN2)C2CC2)c(F)c1.
What is the InChIKey of 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile?
The InChIKey is POSGRZIOKPVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c16-14-8-11(9-17)3-6-15(14)19(13-4-5-13)10-12-2-1-7-18-12/h3,6,8,12-13,18H,1-2,4-5,7,10H2.
What are the key properties of 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile?
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 106600255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).